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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(3S)-3-ethyl-3-piperidyl]methyl]-4-methyl-piperidine 1-[[(3S)-3-ethyl-3-piperidyl]met…

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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) 2.28 7.68 -101.81 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.28 5.8 -36.5 2 2 1 20 225.4 3 ↓
Hi High (pH 8-9.5) 2.28 6.35 -31.99 2 2 1 16 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-ethyl-3-piperidyl]methyl]-4-methyl-piperidine 1-[[(3R)-3-ethyl-3-piperidyl]met…

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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) 2.28 7.66 -106.69 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.28 5.88 -35.62 2 2 1 20 225.4 3 ↓
Hi High (pH 8-9.5) 2.28 6.34 -32.31 2 2 1 16 225.4 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-3-[(4-methyl-1-piperidyl)methyl]piperidine (3R)-3-methyl-3-[(4-methyl-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 7.23 -95.06 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 1.94 5.45 -36.61 2 2 1 20 211.373 2 ↓
Hi High (pH 8-9.5) 1.94 6.09 -31.78 2 2 1 16 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-3-[(4-methyl-1-piperidyl)methyl]piperidine (3S)-3-methyl-3-[(4-methyl-1-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 7.27 -95 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 1.94 5.49 -36.55 2 2 1 20 211.373 2 ↓
Hi High (pH 8-9.5) 1.94 5.91 -32.22 2 2 1 16 211.373 2 ↓

Analogs

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Popular Name: (3S)-3-[(4-methyl-1-piperidyl)methyl]-3-propyl-piperidine (3S)-3-[(4-methyl-1-piperidyl)me…

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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) 2.84 8.44 -103.44 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.84 6.57 -36.73 2 2 1 20 239.427 4 ↓
Hi High (pH 8-9.5) 2.84 7.12 -32.7 2 2 1 16 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4-methyl-1-piperidyl)methyl]-3-propyl-piperidine (3R)-3-[(4-methyl-1-piperidyl)me…

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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) 2.84 8.56 -103.51 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.84 6.94 -37.89 2 2 1 20 239.427 4 ↓
Hi High (pH 8-9.5) 2.84 7.2 -31.66 2 2 1 16 239.427 4 ↓

Analogs

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Popular Name: (2S)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-2-methyl-piperidine (2S)-1-[[(3S)-3-ethyl-3-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) 2.37 7.44 -99.11 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.37 5.94 -36.76 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-2-methyl-piperidine (2S)-1-[[(3R)-3-ethyl-3-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) 2.37 7.6 -100.02 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.37 5.99 -37.66 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[[(3R)-3-methyl-3-piperidyl]methyl]piperidine (2R)-2-methyl-1-[[(3R)-3-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 7.15 -92.31 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 2.03 6.1 -28.85 2 2 1 16 211.373 2 ↓
Mid Mid (pH 6-8) 2.03 5.62 -36.75 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 7.09 -92.41 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 2.03 6.01 -29.17 2 2 1 16 211.373 2 ↓
Mid Mid (pH 6-8) 2.03 5.39 -36.72 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3S)-3-propyl-3-piperidyl]methyl]piperidine (2S)-2-methyl-1-[[(3S)-3-propyl-…

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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) 2.93 8.21 -100.64 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 2.93 6.67 -37.38 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.93 8.36 -101.55 3 2 2 21 240.435 4 ↓
Mid Mid (pH 6-8) 2.93 6.75 -38.35 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-3-methyl-piperidine (3S)-1-[[(3S)-3-ethyl-3-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) 2.28 7.71 -94.54 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.28 6.4 -31.59 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.28 5.98 -36.76 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-3-methyl-piperidine (3S)-1-[[(3R)-3-ethyl-3-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) 2.28 7.63 -106.45 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.28 6.31 -31.67 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.28 5.87 -35.71 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 7.2 -94.73 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 1.94 6.11 -31.25 2 2 1 16 211.373 2 ↓
Mid Mid (pH 6-8) 1.94 5.45 -36.58 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 7.22 -94.72 3 2 2 21 212.381 2 ↓
Hi High (pH 8-9.5) 1.94 6.07 -31.32 2 2 1 16 211.373 2 ↓
Mid Mid (pH 6-8) 1.94 5.41 -35.68 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3S)-3-propyl-3-piperidyl]methyl]piperidine (3S)-3-methyl-1-[[(3S)-3-propyl-…

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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) 2.84 8.47 -96.63 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.84 7.16 -32.21 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 2.84 6.71 -37.35 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3R)-3-propyl-3-piperidyl]methyl]piperidine (3S)-3-methyl-1-[[(3R)-3-propyl-…

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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) 2.84 8.4 -108.08 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.84 7.09 -32.09 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 2.84 6.64 -36.3 2 2 1 20 239.427 4 ↓

Analogs

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Popular Name: (3S,5R)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-3,5-dimethyl-piperidine (3S,5R)-1-[[(3S)-3-ethyl-3-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) 2.75 8.29 -95.56 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.75 6.57 -36.77 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 2.75 6.98 -31.77 2 2 1 16 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-3,5-dimethyl-piperidine (3S,5R)-1-[[(3R)-3-ethyl-3-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) 2.75 8.22 -107.69 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.75 6.46 -35.92 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 2.75 6.9 -31.88 2 2 1 16 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-3,5-dimethyl-piperidine (3S,5S)-1-[[(3S)-3-ethyl-3-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) 2.75 8.32 -94.93 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.75 6.94 -36.66 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 2.75 7 -31.15 2 2 1 16 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-3,5-dimethyl-piperidine (3S,5S)-1-[[(3R)-3-ethyl-3-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) 2.75 8.23 -106.16 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.75 6.83 -36.26 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 2.75 6.91 -31.22 2 2 1 16 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.42 7.8 -95.71 3 2 2 21 226.408 2 ↓
Hi High (pH 8-9.5) 2.42 6.66 -31.45 2 2 1 16 225.4 2 ↓
Hi High (pH 8-9.5) 2.42 6.02 -36.64 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.42 7.79 -95.13 3 2 2 21 226.408 2 ↓
Hi High (pH 8-9.5) 2.42 6.71 -30.87 2 2 1 16 225.4 2 ↓
Hi High (pH 8-9.5) 2.42 6.38 -35.89 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3,5-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.42 7.8 -95.16 3 2 2 21 226.408 2 ↓
Hi High (pH 8-9.5) 2.42 6.37 -36.54 2 2 1 20 225.4 2 ↓
Hi High (pH 8-9.5) 2.42 6.64 -30.77 2 2 1 16 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3S)-3-propyl-3-piperidyl]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) 3.31 9.07 -97.58 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.31 7.3 -37.42 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 3.31 7.74 -32.41 2 2 1 16 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-[[(3R)-3-propyl-3-piperidyl]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) 3.31 8.99 -109.29 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.31 7.22 -36.47 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 3.31 7.67 -32.26 2 2 1 16 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3S)-3-propyl-3-piperidyl]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) 3.31 9.06 -97.02 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.31 7.67 -37.31 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 3.31 7.76 -31.67 2 2 1 16 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-[[(3R)-3-propyl-3-piperidyl]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) 3.31 8.99 -107.77 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.31 7.59 -36.86 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 3.31 7.67 -31.58 2 2 1 16 253.454 4 ↓

Analogs

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Popular Name: (3S)-3-ethyl-3-(1-piperidylmethyl)piperidine (3S)-3-ethyl-3-(1-piperidylmethy…

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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) 2.04 7.06 -100.17 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.04 5.21 -36.41 2 2 1 20 211.373 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-3-(1-piperidylmethyl)piperidine (3R)-3-ethyl-3-(1-piperidylmethy…

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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) 2.04 7.04 -104.98 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.04 5.29 -35.46 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-3-(1-piperidylmethyl)piperidine (3S)-3-methyl-3-(1-piperidylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 6.6 -93.61 3 2 2 21 198.354 2 ↓
Hi High (pH 8-9.5) 1.70 5.18 -31.7 2 2 1 16 197.346 2 ↓
Mid Mid (pH 6-8) 1.70 4.99 -36.7 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-3-(1-piperidylmethyl)piperidine (3R)-3-methyl-3-(1-piperidylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 6.61 -93.66 3 2 2 21 198.354 2 ↓
Hi High (pH 8-9.5) 1.70 5.48 -31.02 2 2 1 16 197.346 2 ↓
Mid Mid (pH 6-8) 1.70 4.9 -36.6 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: (3S)-3-(1-piperidylmethyl)-3-propyl-piperidine (3S)-3-(1-piperidylmethyl)-3-pro…

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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) 2.60 7.88 -95.52 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.60 6.14 -37.34 2 2 1 20 225.4 4 ↓

Analogs

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Popular Name: (3R)-3-(1-piperidylmethyl)-3-propyl-piperidine (3R)-3-(1-piperidylmethyl)-3-pro…

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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) 2.60 7.81 -106.53 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 2.60 6.05 -36.04 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-2,6-dimethyl-piperidine (2S,6R)-1-[[(3S)-3-ethyl-3-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) 2.70 7.25 -91.05 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 2.70 5.16 -36.93 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-2,6-dimethyl-piperidine (2S,6R)-1-[[(3R)-3-ethyl-3-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) 2.70 6.64 -97.24 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 2.70 4.52 -39.07 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[[(3S)-3-ethyl-3-piperidyl]methyl]-2,6-dimethyl-piperidine (2S,6S)-1-[[(3S)-3-ethyl-3-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) 2.70 7.67 -90.62 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 2.70 6.02 -36.82 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[[(3R)-3-ethyl-3-piperidyl]methyl]-2,6-dimethyl-piperidine (2S,6S)-1-[[(3R)-3-ethyl-3-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) 2.70 7.59 -96.25 3 2 2 21 240.435 3 ↓
Mid Mid (pH 6-8) 2.70 6.09 -38.08 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.36 6.53 -92.91 3 2 2 21 226.408 2 ↓
Mid Mid (pH 6-8) 2.36 4.41 -39.36 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.36 7.24 -91.42 3 2 2 21 226.408 2 ↓
Mid Mid (pH 6-8) 2.36 5.64 -36.71 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[[(3R)-3-methyl-3-piperidyl]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) 2.36 7.24 -91.45 3 2 2 21 226.408 2 ↓
Mid Mid (pH 6-8) 2.36 5.83 -36.76 2 2 1 20 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3S)-3-propyl-3-piperidyl]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) 3.26 7.94 -92.34 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.26 5.89 -37.35 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[[(3R)-3-propyl-3-piperidyl]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) 3.26 7.4 -98.9 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.26 5.28 -39.71 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3S)-3-propyl-3-piperidyl]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) 3.26 8.36 -92.3 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.26 6.74 -37.43 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[[(3R)-3-propyl-3-piperidyl]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) 3.26 8.35 -97.96 3 2 2 21 254.462 4 ↓
Mid Mid (pH 6-8) 3.26 6.86 -38.71 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-ethyl-1-[[(3R)-3-ethyl-3-piperidyl]methyl]piperidine (2R)-2-ethyl-1-[[(3R)-3-ethyl-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) 2.90 8.01 -99.04 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.90 7.08 -29 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 2.90 6.23 -37.91 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-1-[[(3R)-3-ethyl-3-piperidyl]methyl]piperidine (2S)-2-ethyl-1-[[(3R)-3-ethyl-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) 2.90 8.1 -99.53 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 2.90 6.95 -29.23 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 2.90 6.61 -37.93 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-ethyl-1-[[(3R)-3-methyl-3-piperidyl]methyl]piperidine (2R)-2-ethyl-1-[[(3R)-3-methyl-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) 2.57 7.77 -93.69 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.57 6.53 -29.18 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.57 6.02 -36.95 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethyl-1-[[(3R)-3-methyl-3-piperidyl]methyl]piperidine (2S)-2-ethyl-1-[[(3R)-3-methyl-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) 2.57 7.75 -93.53 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.57 6.47 -29.02 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.57 6.17 -36.73 2 2 1 20 225.4 3 ↓

Parameters Provided:

ring.id = 174293
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 = 174293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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