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Analogs

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Popular Name: 4-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine 4-methyl-1-[[(3R)-3-methylpyrrol…

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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) 2.02 6.47 -97.5 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.02 4.87 -37.47 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: 4-methyl-1-[[(3S)-3-methylpyrrolidin-3-yl]methyl]piperidine 4-methyl-1-[[(3S)-3-methylpyrrol…

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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) 2.02 6.34 -99.24 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.02 4.67 -36.99 2 2 1 20 197.346 2 ↓

Analogs

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

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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) 2.36 6.93 -100.75 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.36 5.48 -31.09 2 2 1 16 211.373 3 ↓
Mid Mid (pH 6-8) 2.36 5.57 -35.34 2 2 1 20 211.373 3 ↓

Analogs

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

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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) 2.36 6.82 -99.16 3 2 2 21 212.381 3 ↓
Hi High (pH 8-9.5) 2.36 5.36 -33.54 2 2 1 16 211.373 3 ↓
Mid Mid (pH 6-8) 2.36 5.19 -38.02 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: 4-methyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine 4-methyl-1-[[(3S)-3-propylpyrrol…

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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) 2.92 7.68 -102.57 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.92 6.24 -31.66 2 2 1 16 225.4 4 ↓
Mid Mid (pH 6-8) 2.92 6.27 -38.25 2 2 1 20 225.4 4 ↓

Analogs

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Popular Name: 4-methyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine 4-methyl-1-[[(3R)-3-propylpyrrol…

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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) 2.92 7.55 -101.27 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.92 6.11 -33.87 2 2 1 16 225.4 4 ↓
Mid Mid (pH 6-8) 2.92 5.92 -38.92 2 2 1 20 225.4 4 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2R)-2-methyl-1-[[(3R)-3-methylp…

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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) 2.11 6.24 -97.11 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.11 4.42 -37.15 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2S)-2-methyl-1-[[(3R)-3-methylp…

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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) 2.11 6.35 -94.98 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.11 4.8 -37.65 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2-methyl-piperidine (2S)-1-[[(3S)-3-ethylpyrrolidin-…

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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) 2.45 6.78 -98.38 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.45 5.29 -37.32 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2-methyl-piperidine (2S)-1-[[(3R)-3-ethylpyrrolidin-…

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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) 2.45 6.71 -96.52 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.45 5.13 -38.09 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S)-2-methyl-1-[[(3S)-3-propylp…

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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) 3.01 7.55 -100.16 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 3.01 6.05 -38.13 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S)-2-methyl-1-[[(3R)-3-propylp…

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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) 3.01 7.45 -98.49 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 3.01 5.88 -38.95 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (3R)-3-methyl-1-[[(3R)-3-methylp…

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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) 2.02 6.44 -97.07 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.02 4.86 -37.5 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (3S)-3-methyl-1-[[(3R)-3-methylp…

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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) 2.02 6.44 -96.98 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.02 4.82 -37.71 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3-methyl-piperidine (3S)-1-[[(3S)-3-ethylpyrrolidin-…

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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) 2.36 6.91 -99.87 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.36 5.54 -35.53 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3-methyl-piperidine (3S)-1-[[(3R)-3-ethylpyrrolidin-…

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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) 2.36 6.81 -98.63 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.36 5.21 -38.08 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S)-3-methyl-1-[[(3S)-3-propylp…

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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) 2.92 7.66 -101.68 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.92 6.29 -36 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S)-3-methyl-1-[[(3R)-3-propylp…

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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) 2.92 7.55 -100.73 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.92 5.95 -38.93 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (3S,5R)-3,5-dimethyl-1-[[(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) 2.50 7.04 -98.1 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.50 5.44 -37.55 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (3S,5S)-3,5-dimethyl-1-[[(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) 2.50 7.05 -97.63 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.50 5.81 -37.48 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3,5-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (3R,5R)-3,5-dimethyl-1-[[(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) 2.50 7.05 -97.73 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.50 5.83 -37.37 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dimethyl-piperidine (3S,5R)-1-[[(3S)-3-ethylpyrrolid…

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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) 2.83 7.5 -101.11 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.83 6.05 -30.66 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.83 6.12 -35.76 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dimethyl-piperidine (3S,5R)-1-[[(3R)-3-ethylpyrrolid…

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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) 2.83 7.41 -99.75 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.83 5.93 -33.16 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.83 5.79 -38.04 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dimethyl-piperidine (3S,5S)-1-[[(3S)-3-ethylpyrrolid…

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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) 2.83 7.5 -100.53 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.83 6.06 -30.02 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.83 6.5 -36.39 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3,5-dimethyl-piperidine (3S,5S)-1-[[(3R)-3-ethylpyrrolid…

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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) 2.83 7.4 -99.35 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.83 5.93 -32.54 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.83 6.15 -38.04 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S,5R)-3,5-dimethyl-1-[[(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) 3.39 8.26 -102.94 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.39 6.81 -31.29 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.39 6.88 -36.13 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S,5R)-3,5-dimethyl-1-[[(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) 3.39 8.14 -101.91 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.39 6.67 -33.51 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.39 6.54 -38.97 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S,5S)-3,5-dimethyl-1-[[(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) 3.39 8.27 -102.24 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.39 6.83 -30.59 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.39 7.28 -36.86 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (3S,5S)-3,5-dimethyl-1-[[(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) 3.39 8.16 -101.37 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.39 6.68 -32.86 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.39 6.91 -38.72 2 2 1 20 239.427 4 ↓

Analogs

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Popular Name: 1-[[(3S)-3-methylpyrrolidin-3-yl]methyl]piperidine 1-[[(3S)-3-methylpyrrolidin-3-yl…

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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) 1.78 5.72 -97.49 3 2 2 21 184.327 2 ↓
Mid Mid (pH 6-8) 1.78 4 -37.12 2 2 1 20 183.319 2 ↓

Analogs

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Popular Name: 1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine 1-[[(3R)-3-methylpyrrolidin-3-yl…

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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) 1.78 5.83 -95.98 3 2 2 21 184.327 2 ↓
Mid Mid (pH 6-8) 1.78 4.19 -37.6 2 2 1 20 183.319 2 ↓

Analogs

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Popular Name: 1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]piperidine 1-[[(3S)-3-ethylpyrrolidin-3-yl]…

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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) 2.12 6.32 -98.98 3 2 2 21 198.354 3 ↓
Mid Mid (pH 6-8) 2.12 4.96 -35.21 2 2 1 20 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]piperidine 1-[[(3R)-3-ethylpyrrolidin-3-yl]…

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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) 2.12 6.2 -97.61 3 2 2 21 198.354 3 ↓
Mid Mid (pH 6-8) 2.12 4.6 -38.11 2 2 1 20 197.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine 1-[[(3S)-3-propylpyrrolidin-3-yl…

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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 7.08 -100.78 3 2 2 21 212.381 4 ↓
Mid Mid (pH 6-8) 2.68 5.71 -35.57 2 2 1 20 211.373 4 ↓

Analogs

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Popular Name: 1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine 1-[[(3R)-3-propylpyrrolidin-3-yl…

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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 6.94 -99.63 3 2 2 21 212.381 4 ↓
Mid Mid (pH 6-8) 2.68 5.32 -38.89 2 2 1 20 211.373 4 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2S,6R)-2,6-dimethyl-1-[[(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) 2.44 5.8 -95.8 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.44 3.62 -39.77 2 2 1 20 211.373 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2S,6S)-2,6-dimethyl-1-[[(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) 2.44 6.46 -93.57 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.44 5.03 -37.84 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2R,6R)-2,6-dimethyl-1-[[(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) 2.44 6.45 -93.78 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.44 4.71 -36.99 2 2 1 20 211.373 2 ↓

Analogs

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Popular Name: (2S,6R)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-piperidine (2S,6R)-1-[[(3S)-3-ethylpyrrolid…

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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) 2.78 6.27 -94.72 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.78 4.13 -39.17 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: (2S,6R)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-piperidine (2S,6R)-1-[[(3R)-3-ethylpyrrolid…

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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) 2.78 6.13 -96.57 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.78 3.98 -39.97 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: (2S,6S)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-piperidine (2S,6S)-1-[[(3S)-3-ethylpyrrolid…

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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) 2.78 7.03 -94.65 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.78 5.42 -37.23 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-piperidine (2S,6S)-1-[[(3R)-3-ethylpyrrolid…

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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) 2.78 6.81 -95.01 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.78 5.42 -38.15 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S,6R)-2,6-dimethyl-1-[[(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) 3.34 7.03 -96.67 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.34 4.88 -40.15 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S,6R)-2,6-dimethyl-1-[[(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) 3.34 6.88 -98.57 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.34 4.73 -40.81 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S,6S)-2,6-dimethyl-1-[[(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) 3.34 7.67 -97.4 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.34 6.3 -37.94 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]piperidine (2S,6S)-2,6-dimethyl-1-[[(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) 3.34 7.55 -97.01 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 3.34 6.17 -39.07 2 2 1 20 239.427 4 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2R)-2-ethyl-1-[[(3R)-3-methylpy…

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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) 2.65 6.98 -95.61 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.65 5.03 -37.36 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: (2S)-2-ethyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]piperidine (2S)-2-ethyl-1-[[(3R)-3-methylpy…

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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) 2.65 6.93 -96.2 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.65 5.39 -37.82 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]piperidine (2R)-2-ethyl-1-[[(3R)-3-ethylpyr…

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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) 2.98 7.31 -96.83 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.98 5.39 -37.65 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]piperidine (2S)-2-ethyl-1-[[(3R)-3-ethylpyr…

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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) 2.98 7.31 -97.71 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.98 5.77 -38.18 2 2 1 20 225.4 4 ↓

Parameters Provided:

ring.id = 306421
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 = 306421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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