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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-[[(3S)-3-(1-piperidyl)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) 1.96 8.59 -188.17 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.96 6.03 -36.23 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.96 3.98 -42.21 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-[[(3R)-3-(1-piperidyl)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) 1.96 8.56 -186.5 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.96 6.01 -36.27 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.96 6.42 -99.88 4 3 2 35 275.44 4 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-phenyl-2-[(3S)-3-(1-piper…

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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) 1.79 6.07 -97.14 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.79 3.91 -43.82 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-phenyl-2-[(3S)-3-(1-piper…

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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) 1.79 6 -93.5 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.79 3.83 -43.86 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-[[(3S)-3-(1-piperidyl)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) 1.98 8.6 -173.71 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.98 6.04 -35.56 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.98 3.99 -43.75 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-[[(3R)-3-(1-piperidyl)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) 1.98 8.57 -173.2 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.98 6.43 -90.74 4 3 2 35 275.44 4 ↓
Hi High (pH 8-9.5) 1.98 3.98 -43.53 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine N-methyl-1-[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) 2.33 8.01 -83.21 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.33 8.3 -96.13 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.33 5.85 -40.04 2 3 1 23 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine N-methyl-1-[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) 2.33 7.98 -84.04 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.33 6.85 -34.27 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 2.33 5.84 -39.41 2 3 1 23 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine N-methyl-1-[2-[[(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) 2.31 10.54 -209.43 4 3 3 25 290.475 5 ↓
Hi High (pH 8-9.5) 2.31 7.12 -31.57 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 2.31 8.38 -108.91 3 3 2 24 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine N-methyl-1-[2-[[(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) 2.31 10.52 -208.02 4 3 3 25 290.475 5 ↓
Hi High (pH 8-9.5) 2.31 7.11 -31.56 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 2.31 6.26 -37.87 2 3 1 23 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-N-methyl-2-phenyl-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) 2.77 7.87 -88.7 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.77 5.71 -38.61 2 3 1 23 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-phenyl-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-N-methyl-2-phenyl-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) 2.77 8.19 -88.62 3 3 2 24 289.467 5 ↓
Hi High (pH 8-9.5) 2.77 6.02 -37.58 2 3 1 23 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [2-[[(3S)-3-(1-piperidyl)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) 1.94 8.66 -215.05 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.94 6.11 -35.25 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.94 4.38 -42.64 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [2-[[(3R)-3-(1-piperidyl)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) 1.94 8.64 -213.69 5 3 3 37 276.448 4 ↓
Hi High (pH 8-9.5) 1.94 6.11 -35.23 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.94 4.38 -43.49 3 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-[[(3S)-3-(1-piperidyl)pyrrolid…

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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) 1.87 8.43 -107.68 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 1.87 6.28 -33.8 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 1.87 5.99 -32.56 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-[[(3R)-3-(1-piperidyl)pyrrolid…

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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) 1.87 8.4 -107.52 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 1.87 6.27 -33.99 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 1.87 5.96 -33.44 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-methoxy-3-[[(3S)-3-(1-piperidy…

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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) 1.86 7.85 -103.75 4 4 2 44 291.439 4 ↓
Hi High (pH 8-9.5) 1.86 5.69 -31.21 3 4 1 43 290.431 4 ↓
Mid Mid (pH 6-8) 1.86 5.36 -32.84 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-methoxy-3-[[(3R)-3-(1-piperidy…

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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) 1.86 7.82 -103.87 4 4 2 44 291.439 4 ↓
Hi High (pH 8-9.5) 1.86 5.68 -30.84 3 4 1 43 290.431 4 ↓
Mid Mid (pH 6-8) 1.86 5.35 -33.85 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.23 8.63 -109.17 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 2.23 6.48 -34.16 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 2.23 6.09 -33.69 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.23 8.62 -109.07 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 2.23 6.48 -34.18 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 2.23 6.08 -34.47 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-[[(3S)-3-(1-piperidyl)pyrrolid…

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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) 1.85 8.41 -108.88 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 1.85 6.24 -34.19 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 1.85 5.91 -33.9 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-[[(3R)-3-(1-piperidyl)pyrrolid…

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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) 1.85 8.39 -108.68 4 3 2 35 261.413 3 ↓
Hi High (pH 8-9.5) 1.85 6.26 -34.36 3 3 1 34 260.405 3 ↓
Mid Mid (pH 6-8) 1.85 5.96 -33.91 3 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-methoxy-5-[[(3S)-3-(1-piperidy…

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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 7.83 -111.77 4 4 2 44 291.439 4 ↓
Hi High (pH 8-9.5) 2.27 5.66 -36.45 3 4 1 43 290.431 4 ↓
Mid Mid (pH 6-8) 2.27 5.33 -35.55 3 4 1 43 290.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-methoxy-5-[[(3R)-3-(1-piperidy…

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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 7.74 -111.39 4 4 2 44 291.439 4 ↓
Hi High (pH 8-9.5) 2.27 5.57 -36.69 3 4 1 43 290.431 4 ↓
Mid Mid (pH 6-8) 2.27 5.4 -35.29 3 4 1 43 290.431 4 ↓

Analogs

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Popular Name: 4-fluoro-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-fluoro-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) 2.37 8.7 -114.34 4 3 2 35 279.403 3 ↓
Hi High (pH 8-9.5) 2.37 6.54 -37.91 3 3 1 34 278.395 3 ↓
Hi High (pH 8-9.5) 2.37 4 -3.33 2 3 0 32 277.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-fluoro-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) 2.37 8.69 -114.07 4 3 2 35 279.403 3 ↓
Hi High (pH 8-9.5) 2.37 4.01 -3.28 2 3 0 32 277.387 3 ↓
Hi High (pH 8-9.5) 2.37 6.55 -38.15 3 3 1 34 278.395 3 ↓

Analogs

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Popular Name: 3-bromo-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-bromo-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) 2.99 9.17 -103.59 4 3 2 35 340.309 3 ↓
Hi High (pH 8-9.5) 2.99 7.01 -30.86 3 3 1 34 339.301 3 ↓
Hi High (pH 8-9.5) 2.99 4.13 -2.84 2 3 0 32 338.293 3 ↓

Analogs

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Popular Name: 3-bromo-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-bromo-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) 2.99 9.22 -103.56 4 3 2 35 340.309 3 ↓
Hi High (pH 8-9.5) 2.99 7.08 -30 3 3 1 34 339.301 3 ↓
Hi High (pH 8-9.5) 2.99 4.6 -2.92 2 3 0 32 338.293 3 ↓

Analogs

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Popular Name: 2-chloro-5-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-chloro-5-[[(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) 2.89 8.99 -114.54 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.89 4.32 -2.39 2 3 0 32 293.842 3 ↓
Hi High (pH 8-9.5) 2.89 6.82 -38.29 3 3 1 34 294.85 3 ↓

Analogs

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Popular Name: 2-chloro-5-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-chloro-5-[[(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) 2.89 8.89 -114.14 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.89 6.73 -38.47 3 3 1 34 294.85 3 ↓
Hi High (pH 8-9.5) 2.89 4.39 -2.64 2 3 0 32 293.842 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-chloro-3-[[(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) 2.48 8.97 -103.95 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.48 6.81 -31.98 3 3 1 34 294.85 3 ↓
Hi High (pH 8-9.5) 2.48 4.42 -3.6 2 3 0 32 293.842 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 4-chloro-3-[[(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) 2.48 8.96 -104.23 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.48 4.41 -3.14 2 3 0 32 293.842 3 ↓
Hi High (pH 8-9.5) 2.48 6.82 -31.23 3 3 1 34 294.85 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenol 4-amino-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) 1.79 5.88 -106.26 5 4 2 55 277.412 3 ↓
Hi High (pH 8-9.5) 1.79 3.72 -33.11 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.79 3.36 -32.99 4 4 1 54 276.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenol 4-amino-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) 1.79 5.84 -109.51 5 4 2 55 277.412 3 ↓
Hi High (pH 8-9.5) 1.79 3.7 -35.16 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.79 3.4 -34.05 4 4 1 54 276.404 3 ↓

Analogs

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Popular Name: 2-amino-4-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenol 2-amino-4-[[(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) 1.99 5.68 -112.39 5 4 2 55 277.412 3 ↓
Hi High (pH 8-9.5) 1.99 3.51 -37.2 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.99 3.18 -35.95 4 4 1 54 276.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]phenol 2-amino-4-[[(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) 1.99 5.58 -112.02 5 4 2 55 277.412 3 ↓
Hi High (pH 8-9.5) 1.99 3.43 -37.34 4 4 1 54 276.404 3 ↓
Mid Mid (pH 6-8) 1.99 3.24 -35.76 4 4 1 54 276.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-methyl-3-[[(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) 2.63 9.16 -109.7 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.63 7 -34.14 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.63 6.64 -33.58 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 2-methyl-3-[[(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) 2.63 9.14 -109.45 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.63 7 -34.24 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.63 6.64 -34.24 3 3 1 34 274.432 3 ↓

Analogs

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Popular Name: 3-bromo-4-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-bromo-4-[[(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) 2.61 9.07 -102.72 4 3 2 35 340.309 3 ↓
Hi High (pH 8-9.5) 2.61 4.59 -3.4 2 3 0 32 338.293 3 ↓
Hi High (pH 8-9.5) 2.61 6.92 -31.42 3 3 1 34 339.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-4-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 3-bromo-4-[[(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) 2.61 9.05 -103.07 4 3 2 35 340.309 3 ↓
Hi High (pH 8-9.5) 2.61 4.58 -2.99 2 3 0 32 338.293 3 ↓
Hi High (pH 8-9.5) 2.61 6.9 -30.65 3 3 1 34 339.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 5-chloro-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) 2.89 9.15 -115.11 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.89 4.45 -2.58 2 3 0 32 293.842 3 ↓
Hi High (pH 8-9.5) 2.89 7 -38.63 3 3 1 34 294.85 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]aniline 5-chloro-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) 2.89 9.14 -115.04 4 3 2 35 295.858 3 ↓
Hi High (pH 8-9.5) 2.89 4.46 -2.41 2 3 0 32 293.842 3 ↓
Hi High (pH 8-9.5) 2.89 7 -38.54 3 3 1 34 294.85 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 4-[(1S)-1-[(3S)-3-(1-piperidyl)p…

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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) 2.43 9.08 -106.78 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.43 6.91 -32.01 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.43 6.91 -33.34 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 4-[(1R)-1-[(3S)-3-(1-piperidyl)p…

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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) 2.43 9.08 -107.02 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.43 6.92 -31.7 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.43 6.95 -32.77 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 3-[(1S)-1-[(3S)-3-(1-piperidyl)p…

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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) 2.41 9.08 -107.46 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.41 6.91 -32.15 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.41 6.91 -33.74 3 3 1 34 274.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethyl]aniline 3-[(1R)-1-[(3S)-3-(1-piperidyl)p…

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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) 2.41 9.08 -107.51 4 3 2 35 275.44 3 ↓
Hi High (pH 8-9.5) 2.41 6.92 -31.95 3 3 1 34 274.432 3 ↓
Mid Mid (pH 6-8) 2.41 6.95 -33.12 3 3 1 34 274.432 3 ↓

Analogs

43394509
43394509
43394511
43394511

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Popular Name: (2S)-2-(m-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(m-tolyl)-2-[(3S)-3-(1-pi…

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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) 2.21 7.03 -97.12 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.21 4.87 -44.55 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(m-tolyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(m-tolyl)-2-[(3S)-3-(1-pi…

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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) 2.21 7.03 -101.44 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.21 4.86 -43.05 3 3 1 34 288.459 4 ↓

Analogs

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Popular Name: (1R,2S)-1-phenyl-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-phenyl-1-[(3S)-3-(1-pi…

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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) 2.19 6.43 -87.15 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.19 4.26 -39.84 3 3 1 34 288.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-phenyl-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-phenyl-1-[(3S)-3-(1-pi…

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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) 2.19 7.37 -95.16 4 3 2 35 289.467 4 ↓
Hi High (pH 8-9.5) 2.19 5.37 -40.61 3 3 1 34 288.459 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 323952 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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