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Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(3R)-3-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 3.42 -35.17 2 3 1 28 267.315 4 ↓
Hi High (pH 8-9.5) 1.68 1.26 -2.63 1 3 0 27 266.307 4 ↓
Mid Mid (pH 6-8) 1.68 5.85 -111.88 3 3 2 29 268.323 4 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(3S)-3-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 3.39 -35.08 2 3 1 28 267.315 4 ↓
Hi High (pH 8-9.5) 1.68 1.22 -2.75 1 3 0 27 266.307 4 ↓
Mid Mid (pH 6-8) 1.68 5.81 -112.23 3 3 2 29 268.323 4 ↓

Analogs

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Popular Name: (2R)-1-methoxy-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2R)-1-methoxy-3-[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 4.41 -108.24 3 4 2 38 244.379 5 ↓
Mid Mid (pH 6-8) 0.74 2.26 -36.6 2 4 1 37 243.371 5 ↓
Mid Mid (pH 6-8) 0.74 1.88 -34.78 2 4 1 37 243.371 5 ↓

Analogs

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Popular Name: (2S)-1-methoxy-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-ol (2S)-1-methoxy-3-[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 4.69 -108.26 3 4 2 38 244.379 5 ↓
Mid Mid (pH 6-8) 0.74 2.53 -36.59 2 4 1 37 243.371 5 ↓
Mid Mid (pH 6-8) 0.74 2.17 -34.02 2 4 1 37 243.371 5 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethyl-4-methyl-1-piperidyl)-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-(4-ethyl-4-methyl-1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.26 3.41 -34.6 3 3 1 34 240.415 3 ↓
Hi High (pH 8-9.5) 1.26 1.25 -0.62 2 3 0 32 239.407 3 ↓
Mid Mid (pH 6-8) 1.26 2.92 -26.51 3 3 1 34 240.415 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-ethyl-4-methyl-1-piperidyl)-1-methyl-pyrrolidin-3-yl]methanamine [(3R)-3-(4-ethyl-4-methyl-1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.26 3.27 -34.92 3 3 1 34 240.415 3 ↓
Hi High (pH 8-9.5) 1.26 0.95 -0.54 2 3 0 32 239.407 3 ↓
Mid Mid (pH 6-8) 1.26 2.71 -27.26 3 3 1 34 240.415 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethyl-4-methyl-1-piperidyl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3S)-3-(4-ethyl-4-methyl-1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 4.44 -28.88 3 3 1 34 268.469 4 ↓
Hi High (pH 8-9.5) 1.94 2.59 -0.37 2 3 0 32 267.461 4 ↓
Mid Mid (pH 6-8) 1.94 5.47 -107.94 4 3 2 35 269.477 4 ↓

Analogs

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Popular Name: [(3R)-3-(4-ethyl-4-methyl-1-piperidyl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3R)-3-(4-ethyl-4-methyl-1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 4.3 -30.75 3 3 1 34 268.469 4 ↓
Hi High (pH 8-9.5) 1.94 2.5 -0.3 2 3 0 32 267.461 4 ↓
Mid Mid (pH 6-8) 1.94 2.86 -42.52 3 3 1 34 268.469 4 ↓

Analogs

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Popular Name: [(3S)-3-(4,4-diethyl-1-piperidyl)-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-(4,4-diethyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 3.84 -34.62 3 3 1 34 254.442 4 ↓
Hi High (pH 8-9.5) 1.60 1.73 -0.6 2 3 0 32 253.434 4 ↓
Mid Mid (pH 6-8) 1.60 3.87 -121.99 4 3 2 35 255.45 4 ↓

Analogs

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Popular Name: [(3R)-3-(4,4-diethyl-1-piperidyl)-1-methyl-pyrrolidin-3-yl]methanamine [(3R)-3-(4,4-diethyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 3.74 -34.99 3 3 1 34 254.442 4 ↓
Hi High (pH 8-9.5) 1.60 1.37 -0.46 2 3 0 32 253.434 4 ↓
Mid Mid (pH 6-8) 1.60 3.14 -27.8 3 3 1 34 254.442 4 ↓

Analogs

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Popular Name: [(3S)-3-(4,4-diethyl-1-piperidyl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3S)-3-(4,4-diethyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.88 -30.34 3 3 1 34 282.496 5 ↓
Hi High (pH 8-9.5) 2.27 2.58 -0.48 2 3 0 32 281.488 5 ↓
Mid Mid (pH 6-8) 2.27 5.82 -106.63 4 3 2 35 283.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4,4-diethyl-1-piperidyl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3R)-3-(4,4-diethyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 5.58 -28.04 3 3 1 34 282.496 5 ↓
Hi High (pH 8-9.5) 2.27 3.36 -0.41 2 3 0 32 281.488 5 ↓
Mid Mid (pH 6-8) 2.27 4.12 -43.19 3 3 1 34 282.496 5 ↓

Analogs

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Popular Name: 4-ethyl-4-methyl-1-[(3R)-pyrrolidin-3-yl]piperidine 4-ethyl-4-methyl-1-[(3R)-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.11 -108.08 3 2 2 21 198.354 2 ↓
Hi High (pH 8-9.5) 2.14 3.71 -37.26 2 2 1 20 197.346 2 ↓
Hi High (pH 8-9.5) 2.14 2.47 -0.61 1 2 0 15 196.338 2 ↓

Analogs

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Popular Name: 4-ethyl-4-methyl-1-[(3S)-pyrrolidin-3-yl]piperidine 4-ethyl-4-methyl-1-[(3S)-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.13 -107.23 3 2 2 21 198.354 2 ↓
Hi High (pH 8-9.5) 2.14 2.55 -1.1 1 2 0 15 196.338 2 ↓
Hi High (pH 8-9.5) 2.14 3.94 -36.69 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: 4,4-diethyl-1-[(3R)-pyrrolidin-3-yl]piperidine 4,4-diethyl-1-[(3R)-pyrrolidin-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.57 -109.28 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.48 2.94 -0.52 1 2 0 15 210.365 3 ↓
Hi High (pH 8-9.5) 2.48 4.18 -37.36 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: 4,4-diethyl-1-[(3S)-pyrrolidin-3-yl]piperidine 4,4-diethyl-1-[(3S)-pyrrolidin-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.6 -108.51 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.48 3.03 -1 1 2 0 15 210.365 3 ↓
Hi High (pH 8-9.5) 2.48 4.41 -36.64 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentanal (2S)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 8.08 -34.52 1 3 1 25 267.437 6 ↓
Hi High (pH 8-9.5) 3.27 5.93 -4.66 0 3 0 24 266.429 6 ↓
Lo Low (pH 4.5-6) 3.27 9.96 -111.67 2 3 2 26 268.445 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentanal (2R)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 8.02 -36.08 1 3 1 25 267.437 6 ↓
Hi High (pH 8-9.5) 3.27 5.85 -4.01 0 3 0 24 266.429 6 ↓
Lo Low (pH 4.5-6) 3.27 9.95 -112.4 2 3 2 26 268.445 6 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propanal 2,2-dimethyl-3-[(3S)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 6.69 -35.01 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 2.38 4.53 -5.36 0 3 0 24 238.375 4 ↓
Lo Low (pH 4.5-6) 2.38 8.61 -109.72 2 3 2 26 240.391 4 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]propanal 2,2-dimethyl-3-[(3R)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 6.67 -36.47 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 2.38 4.52 -4.74 0 3 0 24 238.375 4 ↓
Lo Low (pH 4.5-6) 2.38 8.6 -109.82 2 3 2 26 240.391 4 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butanal (2S)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 7.33 -34.57 1 3 1 25 253.41 5 ↓
Hi High (pH 8-9.5) 2.71 5.17 -4.78 0 3 0 24 252.402 5 ↓
Lo Low (pH 4.5-6) 2.71 9.22 -111.07 2 3 2 26 254.418 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butanal (2R)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 7.26 -36.21 1 3 1 25 253.41 5 ↓
Hi High (pH 8-9.5) 2.71 5.09 -4.11 0 3 0 24 252.402 5 ↓
Lo Low (pH 4.5-6) 2.71 9.19 -111.8 2 3 2 26 254.418 5 ↓

Analogs

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Popular Name: 2-ethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butanal 2-ethyl-2-[[(3S)-3-(1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.78 -34.67 1 3 1 25 267.437 6 ↓
Hi High (pH 8-9.5) 3.05 5.61 -4.54 0 3 0 24 266.429 6 ↓
Lo Low (pH 4.5-6) 3.05 9.66 -111.84 2 3 2 26 268.445 6 ↓

Analogs

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Popular Name: 2-ethyl-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butanal 2-ethyl-2-[[(3R)-3-(1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.56 -36.33 1 3 1 25 267.437 6 ↓
Hi High (pH 8-9.5) 3.05 5.36 -3.13 0 3 0 24 266.429 6 ↓
Lo Low (pH 4.5-6) 3.05 9.47 -115.35 2 3 2 26 268.445 6 ↓

Analogs

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Popular Name: 4,4-dimethyl-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]pentan-3-one 4,4-dimethyl-1-[(3S)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 7.62 -34.58 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.54 5.46 -4.78 0 3 0 24 266.429 5 ↓
Lo Low (pH 4.5-6) 2.54 10.09 -112.41 2 3 2 26 268.445 5 ↓

Analogs

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Popular Name: 4,4-dimethyl-1-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]pentan-3-one 4,4-dimethyl-1-[(3R)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 7.62 -34.46 1 3 1 25 267.437 5 ↓
Hi High (pH 8-9.5) 2.54 5.48 -4.73 0 3 0 24 266.429 5 ↓
Lo Low (pH 4.5-6) 2.54 10.1 -111.11 2 3 2 26 268.445 5 ↓

Analogs

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Popular Name: (2S)-N,2-dimethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2S)-N,2-dimethyl-2-[[(3S)-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 8.11 -83.23 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.24 6.02 -37.76 2 3 1 23 282.496 7 ↓
Lo Low (pH 4.5-6) 3.24 10 -197.81 4 3 3 25 284.512 7 ↓

Analogs

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Popular Name: (2R)-N,2-dimethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2R)-N,2-dimethyl-2-[[(3S)-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 7.93 -83.25 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.24 5.7 -37.34 2 3 1 23 282.496 7 ↓
Lo Low (pH 4.5-6) 3.24 10.14 -198.43 4 3 3 25 284.512 7 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2S)-N-ethyl-2-methyl-2-[[(3S)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 8.97 -82.99 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.26 6.81 -36 2 3 1 23 296.523 8 ↓
Lo Low (pH 4.5-6) 3.26 10.87 -196.93 4 3 3 25 298.539 8 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2R)-N-ethyl-2-methyl-2-[[(3S)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 8.78 -82.95 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.26 6.39 -35.68 2 3 1 23 296.523 8 ↓
Lo Low (pH 4.5-6) 3.26 10.83 -196.24 4 3 3 25 298.539 8 ↓

Analogs

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Popular Name: (2S)-N,2-dimethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2S)-N,2-dimethyl-2-[[(3S)-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 7.35 -82.14 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.68 5.19 -36.45 2 3 1 23 268.469 6 ↓
Lo Low (pH 4.5-6) 2.68 9.25 -191.7 4 3 3 25 270.485 6 ↓

Analogs

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Popular Name: (2R)-N,2-dimethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2R)-N,2-dimethyl-2-[[(3S)-3-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 7.17 -82.09 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.68 5.01 -36.2 2 3 1 23 268.469 6 ↓
Lo Low (pH 4.5-6) 2.68 9.23 -191.03 4 3 3 25 270.485 6 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2S)-N-ethyl-2-methyl-2-[[(3S)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 8.21 -81.83 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 2.70 6.05 -35.26 2 3 1 23 282.496 7 ↓
Lo Low (pH 4.5-6) 2.70 10.12 -193.66 4 3 3 25 284.512 7 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2R)-N-ethyl-2-methyl-2-[[(3S)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 8.03 -81.84 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 2.70 5.86 -35.02 2 3 1 23 282.496 7 ↓
Lo Low (pH 4.5-6) 2.70 10.08 -192.98 4 3 3 25 284.512 7 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]-N-propyl-butan-1-amine (2R)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.86 -83.09 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.21 6.69 -35.86 2 3 1 23 296.523 8 ↓
Lo Low (pH 4.5-6) 3.21 10.82 -195.36 4 3 3 25 298.539 8 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]-N-propyl-butan-1-amine (2S)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 9.07 -82.87 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.21 6.92 -35.88 2 3 1 23 296.523 8 ↓
Lo Low (pH 4.5-6) 3.21 10.87 -195.87 4 3 3 25 298.539 8 ↓

Analogs

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Popular Name: (2S)-N-isopropyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2S)-N-isopropyl-2-methyl-2-[[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.72 -80.83 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.35 6.56 -33.69 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.35 10.64 -193.78 4 3 3 25 298.539 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2R)-N-isopropyl-2-methyl-2-[[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.69 -78.04 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.35 6.53 -33.92 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.35 10.51 -184.4 4 3 3 25 298.539 7 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine 2,2-dimethyl-3-[(3S)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 4.99 -87.19 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.36 2.83 -38.92 3 3 1 34 240.415 4 ↓
Lo Low (pH 4.5-6) 1.36 6.9 -185.7 5 3 3 37 242.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-3-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine 2,2-dimethyl-3-[(3R)-3-(1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 4.85 -86.2 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.36 2.7 -41.21 3 3 1 34 240.415 4 ↓
Lo Low (pH 4.5-6) 1.36 6.86 -185.24 5 3 3 37 242.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine 2-ethyl-2-[[(3S)-3-(1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.84 -96.42 4 3 2 35 269.477 6 ↓
Hi High (pH 8-9.5) 2.03 3.89 -43.27 3 3 1 34 268.469 6 ↓
Lo Low (pH 4.5-6) 2.03 7.69 -186.9 5 3 3 37 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine 2-ethyl-2-[[(3R)-3-(1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.94 -95.04 4 3 2 35 269.477 6 ↓
Hi High (pH 8-9.5) 2.03 3.82 -42.55 3 3 1 34 268.469 6 ↓
Lo Low (pH 4.5-6) 2.03 7.66 -186.27 5 3 3 37 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2S)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 5.52 -89.32 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.70 3.28 -41.72 3 3 1 34 254.442 5 ↓
Lo Low (pH 4.5-6) 1.70 7.34 -199.71 5 3 3 37 256.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]butan-1-amine (2R)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 5.42 -89.74 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.70 2.87 -41.39 3 3 1 34 254.442 5 ↓
Lo Low (pH 4.5-6) 1.70 7.43 -200.41 5 3 3 37 256.458 5 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2S)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 6.28 -90.28 4 3 2 35 269.477 6 ↓
Hi High (pH 8-9.5) 2.26 4.11 -43.22 3 3 1 34 268.469 6 ↓
Lo Low (pH 4.5-6) 2.26 8.1 -202.19 5 3 3 37 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]pentan-1-amine (2R)-2-methyl-2-[[(3S)-3-(1-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 6.18 -90.86 4 3 2 35 269.477 6 ↓
Hi High (pH 8-9.5) 2.26 4.03 -42.89 3 3 1 34 268.469 6 ↓
Lo Low (pH 4.5-6) 2.26 8.2 -202.93 5 3 3 37 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,2-trimethyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine N,2,2-trimethyl-3-[(3S)-3-(1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 6.88 -82.63 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.34 4.72 -34.08 2 3 1 23 254.442 5 ↓
Lo Low (pH 4.5-6) 2.34 8.79 -182.45 4 3 3 25 256.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,2-trimethyl-3-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine N,2,2-trimethyl-3-[(3R)-3-(1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 6.82 -81.02 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.34 4.66 -34.58 2 3 1 23 254.442 5 ↓
Lo Low (pH 4.5-6) 2.34 8.73 -181.95 4 3 3 25 256.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2,2-dimethyl-3-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine N-ethyl-2,2-dimethyl-3-[(3S)-3-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.74 -82.48 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.37 5.58 -32.92 2 3 1 23 268.469 6 ↓
Lo Low (pH 4.5-6) 2.37 9.65 -183.75 4 3 3 25 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2,2-dimethyl-3-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]propan-1-amine N-ethyl-2,2-dimethyl-3-[(3R)-3-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.68 -80.69 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.37 5.53 -33.42 2 3 1 23 268.469 6 ↓
Lo Low (pH 4.5-6) 2.37 9.6 -183.33 4 3 3 25 270.485 6 ↓

Parameters Provided:

ring.id = 167370
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 167370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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