UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-[(3-bromo-2-thienyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(3-bromo-2-thienyl)methy…

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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) 3.40 7.27 -31.21 2 2 1 16 318.304 5 ↓
Mid Mid (pH 6-8) 3.40 6.78 -35.19 2 2 1 20 318.304 5 ↓
Mid Mid (pH 6-8) 3.40 8.68 -112.27 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: (2R)-N-[(3-bromo-2-thienyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(3-bromo-2-thienyl)methy…

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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) 3.40 7.45 -29.16 2 2 1 16 318.304 5 ↓
Mid Mid (pH 6-8) 3.40 6.81 -35.44 2 2 1 20 318.304 5 ↓
Mid Mid (pH 6-8) 3.40 8.7 -111.05 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: (2R)-N-[(5-ethyl-2-thienyl)methyl]-2-(1-piperidyl)propan-1-amine (2R)-N-[(5-ethyl-2-thienyl)methy…

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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) 3.46 8.42 -30.79 2 2 1 16 267.462 6 ↓
Mid Mid (pH 6-8) 3.46 7.9 -37.36 2 2 1 20 267.462 6 ↓
Mid Mid (pH 6-8) 3.46 9.78 -115.98 3 2 2 21 268.47 6 ↓

Analogs

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Popular Name: (2S)-N-[(5-ethyl-2-thienyl)methyl]-2-(1-piperidyl)propan-1-amine (2S)-N-[(5-ethyl-2-thienyl)methy…

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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) 3.46 8.57 -29.31 2 2 1 16 267.462 6 ↓
Mid Mid (pH 6-8) 3.46 7.88 -37.51 2 2 1 20 267.462 6 ↓
Mid Mid (pH 6-8) 3.46 9.78 -115.32 3 2 2 21 268.47 6 ↓

Analogs

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Popular Name: N-(2-thienylmethyl)-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-(2-thienylmethyl)-2-[(3S)-3-(t…

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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) 3.12 6.22 -43.22 2 2 1 20 293.378 6 ↓
Hi High (pH 8-9.5) 3.12 4.86 -3.21 1 2 0 15 292.37 6 ↓
Mid Mid (pH 6-8) 3.12 7.09 -40.77 2 2 1 16 293.378 6 ↓

Analogs

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Popular Name: N-(2-thienylmethyl)-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-(2-thienylmethyl)-2-[(3R)-3-(t…

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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) 3.12 6.22 -43.32 2 2 1 20 293.378 6 ↓
Hi High (pH 8-9.5) 3.12 4.86 -3.32 1 2 0 15 292.37 6 ↓
Mid Mid (pH 6-8) 3.12 7.09 -40.85 2 2 1 16 293.378 6 ↓

Analogs

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Popular Name: N-[(3-methyl-2-thienyl)methyl]-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(3-methyl-2-thienyl)methyl]-2…

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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) 3.50 6.79 -43.25 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.50 5.42 -3.35 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.50 7.65 -41.26 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: N-[(3-methyl-2-thienyl)methyl]-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(3-methyl-2-thienyl)methyl]-2…

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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) 3.50 6.79 -43.39 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.50 5.42 -3.43 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.50 7.65 -41.4 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.93 6.84 -47.64 2 2 1 20 327.823 6 ↓
Hi High (pH 8-9.5) 3.93 5.48 -3.16 1 2 0 15 326.815 6 ↓
Mid Mid (pH 6-8) 3.93 7.71 -42.66 2 2 1 16 327.823 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.93 6.84 -47.75 2 2 1 20 327.823 6 ↓
Hi High (pH 8-9.5) 3.93 5.48 -3.28 1 2 0 15 326.815 6 ↓
Mid Mid (pH 6-8) 3.93 7.71 -42.76 2 2 1 16 327.823 6 ↓

Analogs

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Popular Name: N-[(5-methyl-2-thienyl)methyl]-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(5-methyl-2-thienyl)methyl]-2…

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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 7.05 -43.15 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.35 5.69 -3.44 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.35 7.92 -40.84 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: N-[(5-methyl-2-thienyl)methyl]-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(5-methyl-2-thienyl)methyl]-2…

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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 7.05 -43.24 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.35 5.69 -3.56 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.35 7.92 -40.91 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.86 6.83 -46.37 2 2 1 20 372.274 6 ↓
Hi High (pH 8-9.5) 3.86 5.47 -2.96 1 2 0 15 371.266 6 ↓
Mid Mid (pH 6-8) 3.86 7.7 -41.71 2 2 1 16 372.274 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.86 6.83 -46.39 2 2 1 20 372.274 6 ↓
Hi High (pH 8-9.5) 3.86 5.47 -2.98 1 2 0 15 371.266 6 ↓
Mid Mid (pH 6-8) 3.86 7.7 -41.77 2 2 1 16 372.274 6 ↓

Analogs

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Popular Name: (1S)-1-(2-thienyl)-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]ethanamine (1S)-1-(2-thienyl)-N-[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) 3.68 6.73 -40.28 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.68 5.53 -2.77 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.68 7.75 -40.4 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: (1R)-1-(2-thienyl)-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]ethanamine (1R)-1-(2-thienyl)-N-[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) 3.68 6.72 -40.34 2 2 1 20 307.405 6 ↓
Hi High (pH 8-9.5) 3.68 5.55 -3.16 1 2 0 15 306.397 6 ↓
Mid Mid (pH 6-8) 3.68 7.78 -41.41 2 2 1 16 307.405 6 ↓

Analogs

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Popular Name: 2-[(2R)-2-methyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(2R)-2-methyl-1-piperidyl]-N-…

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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) 2.66 6.66 -31.93 2 2 1 16 239.408 5 ↓
Hi High (pH 8-9.5) 2.66 4.56 -1.84 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.66 8.01 -114.75 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(2S)-2-methyl-1-piperidyl]-N-…

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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) 2.66 6.66 -31.97 2 2 1 16 239.408 5 ↓
Hi High (pH 8-9.5) 2.66 4.56 -1.97 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.66 8.01 -114.86 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(2S)-2-methyl-1-piperidyl]-N-…

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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) 3.04 7.23 -32.87 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 3.04 5.12 -2.26 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 3.04 8.59 -116.22 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-methyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(2R)-2-methyl-1-piperidyl]-N-…

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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) 3.04 7.23 -32.67 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 3.04 5.12 -2.36 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 3.04 8.59 -116.06 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(2R)-2-methyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.46 7.29 -33.5 2 2 1 16 273.853 5 ↓
Hi High (pH 8-9.5) 3.46 5.18 -1.47 1 2 0 15 272.845 5 ↓
Lo Low (pH 4.5-6) 3.46 8.64 -120.87 3 2 2 21 274.861 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(2S)-2-methyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.46 7.29 -33.51 2 2 1 16 273.853 5 ↓
Hi High (pH 8-9.5) 3.46 5.18 -1.58 1 2 0 15 272.845 5 ↓
Lo Low (pH 4.5-6) 3.46 8.64 -121.08 3 2 2 21 274.861 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methyl-1-piperidyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-[(2S)-2-methyl-1-piperidyl]-N-…

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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) 2.88 7.5 -32.48 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.88 5.39 -2.34 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.88 8.85 -114.97 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-methyl-1-piperidyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-[(2R)-2-methyl-1-piperidyl]-N-…

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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) 2.88 7.5 -32.27 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.88 5.39 -2.46 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.88 8.85 -114.9 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(2R)-2-methyl-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.40 7.27 -33.22 2 2 1 16 318.304 5 ↓
Hi High (pH 8-9.5) 3.40 5.17 -1.75 1 2 0 15 317.296 5 ↓
Lo Low (pH 4.5-6) 3.40 8.62 -119.25 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(2S)-2-methyl-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.40 7.27 -33.17 2 2 1 16 318.304 5 ↓
Hi High (pH 8-9.5) 3.40 5.17 -1.89 1 2 0 15 317.296 5 ↓
Lo Low (pH 4.5-6) 3.40 8.62 -119.2 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-methyl-1-piperidyl]-N-[(1S)-1-(2-thienyl)ethyl]ethanamine 2-[(2R)-2-methyl-1-piperidyl]-N-…

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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) 3.22 7.36 -32.92 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 3.22 5.26 -2.04 1 2 0 15 252.427 5 ↓
Mid Mid (pH 6-8) 3.22 8.54 -112.27 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methyl-1-piperidyl]-N-[(1S)-1-(2-thienyl)ethyl]ethanamine 2-[(2S)-2-methyl-1-piperidyl]-N-…

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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) 3.22 7.36 -32.75 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 3.22 5.25 -2.1 1 2 0 15 252.427 5 ↓
Mid Mid (pH 6-8) 3.22 8.54 -112.31 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(3R)-3-methyl-1-piperidyl]-N-…

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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) 2.57 6.77 -33.99 2 2 1 16 239.408 5 ↓
Hi High (pH 8-9.5) 2.57 4.55 -1.94 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.57 8.12 -117.65 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(3S)-3-methyl-1-piperidyl]-N-…

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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) 2.57 6.77 -33.96 2 2 1 16 239.408 5 ↓
Hi High (pH 8-9.5) 2.57 4.55 -1.85 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.57 8.12 -117.61 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(3S)-3-methyl-1-piperidyl]-N-…

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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) 2.95 7.34 -34.74 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.95 5.11 -2.33 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.95 8.7 -118.92 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(3R)-3-methyl-1-piperidyl]-N-…

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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) 2.95 7.34 -34.78 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.95 5.11 -2.32 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.95 8.7 -118.95 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3R)-3-methyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.38 7.4 -35.51 2 2 1 16 273.853 5 ↓
Hi High (pH 8-9.5) 3.38 5.18 -1.62 1 2 0 15 272.845 5 ↓
Lo Low (pH 4.5-6) 3.38 8.75 -123.79 3 2 2 21 274.861 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3S)-3-methyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.38 7.4 -35.54 2 2 1 16 273.853 5 ↓
Hi High (pH 8-9.5) 3.38 5.18 -1.59 1 2 0 15 272.845 5 ↓
Lo Low (pH 4.5-6) 3.38 8.75 -123.73 3 2 2 21 274.861 5 ↓

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-[(3S)-3-methyl-1-piperidyl]-N-…

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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) 2.80 7.61 -34.32 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.80 5.38 -2.44 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.80 8.96 -117.77 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-[(3R)-3-methyl-1-piperidyl]-N-…

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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) 2.80 7.61 -34.38 2 2 1 16 253.435 5 ↓
Hi High (pH 8-9.5) 2.80 5.38 -2.42 1 2 0 15 252.427 5 ↓
Lo Low (pH 4.5-6) 2.80 8.96 -117.71 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(3R)-3-methyl-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.31 7.38 -35.19 2 2 1 16 318.304 5 ↓
Hi High (pH 8-9.5) 3.31 5.16 -1.84 1 2 0 15 317.296 5 ↓
Lo Low (pH 4.5-6) 3.31 8.73 -122.01 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-[(3S)-3-methyl-1-piperidyl]ethanamine N-[(4-bromo-2-thienyl)methyl]-2-…

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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) 3.31 7.38 -35.21 2 2 1 16 318.304 5 ↓
Hi High (pH 8-9.5) 3.31 5.16 -1.81 1 2 0 15 317.296 5 ↓
Lo Low (pH 4.5-6) 3.31 8.73 -122 3 2 2 21 319.312 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-N-[(1S)-1-(2-thienyl)ethyl]ethanamine 2-[(3R)-3-methyl-1-piperidyl]-N-…

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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) 3.13 7.47 -34.81 2 2 1 16 253.435 5 ↓
Mid Mid (pH 6-8) 3.13 8.64 -115.22 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-N-[(1S)-1-(2-thienyl)ethyl]ethanamine 2-[(3S)-3-methyl-1-piperidyl]-N-…

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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) 3.13 7.47 -34.83 2 2 1 16 253.435 5 ↓
Mid Mid (pH 6-8) 3.13 8.65 -115.2 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(3S,5R)-3,5-dimethyl-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) 3.05 7.36 -34.35 2 2 1 16 253.435 5 ↓
Lo Low (pH 4.5-6) 3.05 8.72 -119.2 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(3S,5S)-3,5-dimethyl-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) 3.05 7.37 -33.57 2 2 1 16 253.435 5 ↓
Lo Low (pH 4.5-6) 3.05 8.72 -118.34 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-N-(2-thienylmethyl)ethanamine 2-[(3R,5R)-3,5-dimethyl-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) 3.05 7.37 -33.66 2 2 1 16 253.435 5 ↓
Lo Low (pH 4.5-6) 3.05 8.72 -118.28 3 2 2 21 254.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(3S,5R)-3,5-dimethyl-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) 3.43 7.93 -35.13 2 2 1 16 267.462 5 ↓
Lo Low (pH 4.5-6) 3.43 9.29 -120.5 3 2 2 21 268.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(3S,5S)-3,5-dimethyl-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) 3.43 7.93 -34.3 2 2 1 16 267.462 5 ↓
Lo Low (pH 4.5-6) 3.43 9.3 -119.62 3 2 2 21 268.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-[(3R,5R)-3,5-dimethyl-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) 3.43 7.93 -34.48 2 2 1 16 267.462 5 ↓
Lo Low (pH 4.5-6) 3.43 9.3 -119.75 3 2 2 21 268.47 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.85 7.99 -35.88 2 2 1 16 287.88 5 ↓
Lo Low (pH 4.5-6) 3.85 9.34 -125.37 3 2 2 21 288.888 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.85 7.99 -35.24 2 2 1 16 287.88 5 ↓
Lo Low (pH 4.5-6) 3.85 9.34 -124.55 3 2 2 21 288.888 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethanamine N-[(5-chloro-2-thienyl)methyl]-2…

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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) 3.85 7.99 -35.17 2 2 1 16 287.88 5 ↓
Lo Low (pH 4.5-6) 3.85 9.35 -124.48 3 2 2 21 288.888 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-[(3S,5R)-3,5-dimethyl-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) 3.27 8.2 -34.81 2 2 1 16 267.462 5 ↓
Lo Low (pH 4.5-6) 3.27 9.55 -119.28 3 2 2 21 268.47 5 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 13389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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