UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786589
37786589
19889168
19889168

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Popular Name: 1-methyl-N-(3-phenylpropyl)piperidin-4-amine 1-methyl-N-(3-phenylpropyl)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) 2.84 6.74 -41.71 2 2 1 20 233.379 5 ↓
Lo Low (pH 4.5-6) 2.84 9.16 -105.85 3 2 2 21 234.387 5 ↓

Analogs

37786589
37786589
19889168
19889168

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Popular Name: 1-isopropyl-N-(3-phenylpropyl)piperidin-4-amine 1-isopropyl-N-(3-phenylpropyl)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) 3.51 7.89 -41.38 2 2 1 20 261.433 6 ↓
Lo Low (pH 4.5-6) 3.51 10.14 -106.46 3 2 2 21 262.441 6 ↓

Analogs

37786589
37786589
19889168
19889168

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-(3-phenylpropyl)piperidin-4-amine 1-ethyl-N-(3-phenylpropyl)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) 3.22 7.41 -41.6 2 2 1 20 247.406 6 ↓
Lo Low (pH 4.5-6) 3.22 9.76 -106.25 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1S)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S)-N,N'-dimethyl-N'-(1-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) 1.50 6.44 -37.72 2 3 1 20 276.448 6 ↓
Mid Mid (pH 6-8) 1.50 7.49 -88.69 3 3 2 24 277.456 6 ↓
Lo Low (pH 4.5-6) 1.50 8.85 -103.16 3 3 2 21 277.456 6 ↓

Analogs

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Popular Name: (1R)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1R)-N,N'-dimethyl-N'-(1-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) 1.50 6.44 -34.31 2 3 1 20 276.448 6 ↓
Mid Mid (pH 6-8) 1.50 7.51 -89.86 3 3 2 24 277.456 6 ↓
Lo Low (pH 4.5-6) 1.50 8.84 -98.28 3 3 2 21 277.456 6 ↓

Analogs

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Popular Name: (1S)-N-ethyl-N'-methyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S)-N-ethyl-N'-methyl-N'-(1-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) 1.87 7.38 -37.92 2 3 1 20 290.475 7 ↓
Mid Mid (pH 6-8) 1.87 8.32 -87.3 3 3 2 24 291.483 7 ↓
Lo Low (pH 4.5-6) 1.87 9.78 -103.78 3 3 2 21 291.483 7 ↓

Analogs

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Popular Name: (1R)-N-ethyl-N'-methyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1R)-N-ethyl-N'-methyl-N'-(1-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) 1.87 7.4 -34.41 2 3 1 20 290.475 7 ↓
Mid Mid (pH 6-8) 1.87 8.53 -89.68 3 3 2 24 291.483 7 ↓
Lo Low (pH 4.5-6) 1.87 9.8 -98.4 3 3 2 21 291.483 7 ↓

Analogs

41164943
41164943
41164945
41164945

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Popular Name: (1S)-3-[(1-ethyl-4-piperidyl)-methyl-amino]-1-phenyl-propan-1-ol (1S)-3-[(1-ethyl-4-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) 2.22 5.97 -34.32 2 3 1 28 277.432 6 ↓
Mid Mid (pH 6-8) 2.22 6.19 -37.12 2 3 1 28 277.432 6 ↓
Mid Mid (pH 6-8) 2.22 8.45 -101.21 3 3 2 29 278.44 6 ↓

Analogs

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Popular Name: (1R)-3-[(1-ethyl-4-piperidyl)-methyl-amino]-1-phenyl-propan-1-ol (1R)-3-[(1-ethyl-4-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) 2.22 6.13 -34.21 2 3 1 28 277.432 6 ↓
Mid Mid (pH 6-8) 2.22 8.42 -101.3 3 3 2 29 278.44 6 ↓
Mid Mid (pH 6-8) 2.22 6.18 -37.17 2 3 1 28 277.432 6 ↓

Analogs

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Popular Name: (1S)-N'-(1-ethyl-4-piperidyl)-N,N'-dimethyl-1-phenyl-propane-1,3-diamine (1S)-N'-(1-ethyl-4-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) 1.87 7.26 -34.21 2 3 1 20 290.475 7 ↓
Mid Mid (pH 6-8) 1.87 8.16 -88.47 3 3 2 24 291.483 7 ↓
Lo Low (pH 4.5-6) 1.87 9.5 -98.15 3 3 2 21 291.483 7 ↓

Analogs

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Popular Name: (1R)-N'-(1-ethyl-4-piperidyl)-N,N'-dimethyl-1-phenyl-propane-1,3-diamine (1R)-N'-(1-ethyl-4-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) 1.87 7.25 -37.69 2 3 1 20 290.475 7 ↓
Mid Mid (pH 6-8) 1.87 8.17 -89.68 3 3 2 24 291.483 7 ↓
Lo Low (pH 4.5-6) 1.87 9.5 -103.41 3 3 2 21 291.483 7 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N'-methyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1S)-1-(4-bromophenyl)-N'-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) 0.96 6.24 -36.15 3 3 1 34 341.317 5 ↓
Mid Mid (pH 6-8) 0.96 6.58 -99.18 4 3 2 35 342.325 5 ↓
Lo Low (pH 4.5-6) 0.96 8.53 -105.74 4 3 2 35 342.325 5 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N'-methyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1R)-1-(4-bromophenyl)-N'-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) 0.96 6.28 -34.58 3 3 1 34 341.317 5 ↓
Mid Mid (pH 6-8) 0.96 6.58 -102.76 4 3 2 35 342.325 5 ↓
Lo Low (pH 4.5-6) 0.96 8.57 -100.85 4 3 2 35 342.325 5 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1S)-1-(4-bromophenyl)-N,N'-dime…

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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 7.06 -40.2 2 3 1 20 355.344 6 ↓
Mid Mid (pH 6-8) 2.31 8.12 -93.99 3 3 2 24 356.352 6 ↓
Lo Low (pH 4.5-6) 2.31 9.46 -106.24 3 3 2 21 356.352 6 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1R)-1-(4-bromophenyl)-N,N'-dime…

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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 7.07 -36.95 2 3 1 20 355.344 6 ↓
Mid Mid (pH 6-8) 2.31 8.32 -96.55 3 3 2 24 356.352 6 ↓
Lo Low (pH 4.5-6) 2.31 9.48 -101.18 3 3 2 21 356.352 6 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N'-methyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1S)-1-(3-bromophenyl)-N'-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) 0.93 6.23 -35.46 3 3 1 34 341.317 5 ↓
Mid Mid (pH 6-8) 0.93 6.57 -97.66 4 3 2 35 342.325 5 ↓
Lo Low (pH 4.5-6) 0.93 8.56 -99.83 4 3 2 35 342.325 5 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-N'-methyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1R)-1-(3-bromophenyl)-N'-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) 0.93 6.27 -34.56 3 3 1 34 341.317 5 ↓
Mid Mid (pH 6-8) 0.93 6.57 -101.99 4 3 2 35 342.325 5 ↓
Lo Low (pH 4.5-6) 0.93 8.52 -104.85 4 3 2 35 342.325 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1S)-1-(3-bromophenyl)-N,N'-dime…

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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 7.05 -39.52 2 3 1 20 355.344 6 ↓
Mid Mid (pH 6-8) 2.28 8.11 -92.73 3 3 2 24 356.352 6 ↓
Lo Low (pH 4.5-6) 2.28 9.45 -104.81 3 3 2 21 356.352 6 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)propane-1,3-diamine (1R)-1-(3-bromophenyl)-N,N'-dime…

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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 7.05 -35.77 2 3 1 20 355.344 6 ↓
Mid Mid (pH 6-8) 2.28 8.31 -95.72 3 3 2 24 356.352 6 ↓
Lo Low (pH 4.5-6) 2.28 9.47 -99.31 3 3 2 21 356.352 6 ↓

Analogs

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Popular Name: (1R)-N'-methyl-N'-(1-methyl-4-piperidyl)-1-(p-tolyl)propane-1,3-diamine (1R)-N'-methyl-N'-(1-methyl-4-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) 0.60 6.3 -35.89 3 3 1 34 276.448 5 ↓
Mid Mid (pH 6-8) 0.60 6.65 -97.31 4 3 2 35 277.456 5 ↓
Lo Low (pH 4.5-6) 0.60 8.59 -102.46 4 3 2 35 277.456 5 ↓

Analogs

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Popular Name: (1S)-N'-methyl-N'-(1-methyl-4-piperidyl)-1-(p-tolyl)propane-1,3-diamine (1S)-N'-methyl-N'-(1-methyl-4-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) 0.60 6.34 -33.93 3 3 1 34 276.448 5 ↓
Mid Mid (pH 6-8) 0.60 6.65 -93.63 4 3 2 35 277.456 5 ↓
Lo Low (pH 4.5-6) 0.60 8.62 -97.75 4 3 2 35 277.456 5 ↓

Analogs

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Popular Name: (1R)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)-1-(p-tolyl)propane-1,3-diamine (1R)-N,N'-dimethyl-N'-(1-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) 1.95 7.12 -37.67 2 3 1 20 290.475 6 ↓
Mid Mid (pH 6-8) 1.95 8.19 -89.95 3 3 2 24 291.483 6 ↓
Lo Low (pH 4.5-6) 1.95 10.66 -196.46 4 3 3 25 292.491 6 ↓

Analogs

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Popular Name: (1S)-N,N'-dimethyl-N'-(1-methyl-4-piperidyl)-1-(p-tolyl)propane-1,3-diamine (1S)-N,N'-dimethyl-N'-(1-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) 1.95 7.14 -34.25 2 3 1 20 290.475 6 ↓
Mid Mid (pH 6-8) 1.95 8.19 -88.84 3 3 2 24 291.483 6 ↓
Lo Low (pH 4.5-6) 1.95 9.54 -97.93 3 3 2 21 291.483 6 ↓

Analogs

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Popular Name: (1S,2S)-N',2-dimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S,2S)-N',2-dimethyl-N'-(1-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 6.39 -34.61 3 3 1 34 276.448 5 ↓
Mid Mid (pH 6-8) 0.62 6.67 -102.42 4 3 2 35 277.456 5 ↓
Lo Low (pH 4.5-6) 0.62 8.99 -103.77 4 3 2 35 277.456 5 ↓

Analogs

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Popular Name: (1S,2R)-N',2-dimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S,2R)-N',2-dimethyl-N'-(1-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 6.27 -33.51 3 3 1 34 276.448 5 ↓
Mid Mid (pH 6-8) 0.62 6.54 -94.47 4 3 2 35 277.456 5 ↓
Lo Low (pH 4.5-6) 0.62 8.44 -103.03 4 3 2 35 277.456 5 ↓

Analogs

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Popular Name: (1S,2S)-N,N',2-trimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S,2S)-N,N',2-trimethyl-N'-(1-m…

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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 8.39 -31.95 2 3 1 20 290.475 6 ↓
Mid Mid (pH 6-8) 2.88 8.27 -82.45 3 3 2 24 291.483 6 ↓
Lo Low (pH 4.5-6) 2.88 10.79 -96.94 3 3 2 21 291.483 6 ↓

Analogs

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Popular Name: (1S,2R)-N,N',2-trimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S,2R)-N,N',2-trimethyl-N'-(1-m…

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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 7.17 -33.82 2 3 1 20 290.475 6 ↓
Mid Mid (pH 6-8) 2.88 8.29 -81.22 3 3 2 24 291.483 6 ↓
Lo Low (pH 4.5-6) 2.88 9.57 -98.2 3 3 2 21 291.483 6 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N'-(1-ethyl-4-piperidyl)-N'-methyl-propane-1,3-diamine (1S)-1-(4-bromophenyl)-N'-(1-eth…

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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) 1.33 6.75 -33.65 3 3 1 34 355.344 6 ↓
Mid Mid (pH 6-8) 1.33 7.07 -99.98 4 3 2 35 356.352 6 ↓
Lo Low (pH 4.5-6) 1.33 9.23 -101.07 4 3 2 35 356.352 6 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N'-(1-ethyl-4-piperidyl)-N'-methyl-propane-1,3-diamine (1R)-1-(4-bromophenyl)-N'-(1-eth…

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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) 1.33 6.9 -35.58 3 3 1 34 355.344 6 ↓
Mid Mid (pH 6-8) 1.33 7.24 -102.66 4 3 2 35 356.352 6 ↓
Lo Low (pH 4.5-6) 1.33 9.19 -106.17 4 3 2 35 356.352 6 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N'-(1-ethyl-4-piperidyl)-N'-methyl-propane-1,3-diamine (1S)-1-(3-bromophenyl)-N'-(1-eth…

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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) 1.31 6.93 -33.11 3 3 1 34 355.344 6 ↓
Mid Mid (pH 6-8) 1.31 7.23 -97.58 4 3 2 35 356.352 6 ↓
Lo Low (pH 4.5-6) 1.31 9.18 -104.56 4 3 2 35 356.352 6 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-N'-(1-ethyl-4-piperidyl)-N'-methyl-propane-1,3-diamine (1R)-1-(3-bromophenyl)-N'-(1-eth…

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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) 1.31 6.89 -35.63 3 3 1 34 355.344 6 ↓
Mid Mid (pH 6-8) 1.31 7.23 -101.96 4 3 2 35 356.352 6 ↓
Lo Low (pH 4.5-6) 1.31 9.22 -100.12 4 3 2 35 356.352 6 ↓

Analogs

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Popular Name: (1S)-N'-(1-ethyl-4-piperidyl)-N'-methyl-1-(p-tolyl)propane-1,3-diamine (1S)-N'-(1-ethyl-4-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) 0.97 6.95 -34.31 3 3 1 34 290.475 6 ↓
Mid Mid (pH 6-8) 0.97 7.29 -93.47 4 3 2 35 291.483 6 ↓
Lo Low (pH 4.5-6) 0.97 9.25 -102.69 4 3 2 35 291.483 6 ↓

Analogs

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Popular Name: (1R)-N'-(1-ethyl-4-piperidyl)-N'-methyl-1-(p-tolyl)propane-1,3-diamine (1R)-N'-(1-ethyl-4-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) 0.97 6.99 -32.57 3 3 1 34 290.475 6 ↓
Mid Mid (pH 6-8) 0.97 7.29 -97.14 4 3 2 35 291.483 6 ↓
Lo Low (pH 4.5-6) 0.97 9.29 -97.62 4 3 2 35 291.483 6 ↓

Analogs

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Popular Name: (1S,2R)-N'-(1-ethyl-4-piperidyl)-N',2-dimethyl-1-phenyl-propane-1,3-diamine (1S,2R)-N'-(1-ethyl-4-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) 1.00 6.95 -32.4 3 3 1 34 290.475 6 ↓
Mid Mid (pH 6-8) 1.00 7.22 -94.4 4 3 2 35 291.483 6 ↓
Lo Low (pH 4.5-6) 1.00 9.09 -103.29 4 3 2 35 291.483 6 ↓

Analogs

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Popular Name: (1S,2S)-N'-(1-ethyl-4-piperidyl)-N',2-dimethyl-1-phenyl-propane-1,3-diamine (1S,2S)-N'-(1-ethyl-4-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) 1.00 7.07 -33.5 3 3 1 34 290.475 6 ↓
Mid Mid (pH 6-8) 1.00 7.34 -102.59 4 3 2 35 291.483 6 ↓
Lo Low (pH 4.5-6) 1.00 9.65 -104.1 4 3 2 35 291.483 6 ↓

Analogs

37100913
37100913
37139190
37139190

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Popular Name: N-[(3S)-3-(2-methoxyphenyl)-4-methyl-pentyl]-1-methyl-piperidin-4-amine N-[(3S)-3-(2-methoxyphenyl)-4-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) 3.51 9.9 -101.89 3 3 2 30 306.494 7 ↓
Hi High (pH 8-9.5) 3.51 8.72 -33.76 2 3 1 26 305.486 7 ↓

Analogs

37100913
37100913
37139190
37139190

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Popular Name: N-[(3R)-3-(2-methoxyphenyl)-4-methyl-pentyl]-1-methyl-piperidin-4-amine N-[(3R)-3-(2-methoxyphenyl)-4-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) 3.51 9.93 -101.36 3 3 2 30 306.494 7 ↓
Hi High (pH 8-9.5) 3.51 8.73 -33.69 2 3 1 26 305.486 7 ↓

Analogs

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Popular Name: (1R)-N',2,2-trimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1R)-N',2,2-trimethyl-N'-(1-meth…

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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) 1.03 6.62 -35.41 3 3 1 34 290.475 5 ↓
Mid Mid (pH 6-8) 1.03 6.95 -95.73 4 3 2 35 291.483 5 ↓
Lo Low (pH 4.5-6) 1.03 9 -204.18 5 3 3 37 292.491 5 ↓

Analogs

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Popular Name: (1S)-N',2,2-trimethyl-N'-(1-methyl-4-piperidyl)-1-phenyl-propane-1,3-diamine (1S)-N',2,2-trimethyl-N'-(1-meth…

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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) 1.03 7.1 -33.91 3 3 1 34 290.475 5 ↓
Mid Mid (pH 6-8) 1.03 7.37 -99.53 4 3 2 35 291.483 5 ↓
Lo Low (pH 4.5-6) 1.03 8.85 -205.19 5 3 3 37 292.491 5 ↓

Analogs

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Popular Name: (1R)-2,2-dimethyl-3-[methyl-(1-methyl-4-piperidyl)amino]-1-phenyl-propan-1-ol (1R)-2,2-dimethyl-3-[methyl-(1-m…

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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) 2.73 6.67 -34.82 2 3 1 28 291.459 5 ↓
Mid Mid (pH 6-8) 2.73 6.29 -35.69 2 3 1 28 291.459 5 ↓
Mid Mid (pH 6-8) 2.73 8.71 -101.41 3 3 2 29 292.467 5 ↓

Analogs

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Popular Name: (1S)-2,2-dimethyl-3-[methyl-(1-methyl-4-piperidyl)amino]-1-phenyl-propan-1-ol (1S)-2,2-dimethyl-3-[methyl-(1-m…

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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) 2.73 7.05 -35.55 2 3 1 28 291.459 5 ↓
Mid Mid (pH 6-8) 2.73 6.13 -35.77 2 3 1 28 291.459 5 ↓
Mid Mid (pH 6-8) 2.73 8.53 -101.47 3 3 2 29 292.467 5 ↓

Analogs

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Popular Name: 1-isopropyl-N-[3-(2-methoxyphenyl)propyl]piperidin-4-amine 1-isopropyl-N-[3-(2-methoxypheny…

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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) 3.52 7.39 -38.98 2 3 1 29 291.459 7 ↓
Mid Mid (pH 6-8) 3.52 8.41 -32.89 2 3 1 26 291.459 7 ↓
Mid Mid (pH 6-8) 3.52 9.59 -103.26 3 3 2 30 292.467 7 ↓

Analogs

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Popular Name: N-(3-phenylpropyl)-1-prop-2-ynyl-piperidin-4-amine N-(3-phenylpropyl)-1-prop-2-ynyl…

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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) 3.00 7.98 -42.71 2 2 1 20 257.401 6 ↓

Analogs

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Popular Name: 1-(3-methylbut-2-enyl)-N-(3-phenylpropyl)piperidin-4-amine 1-(3-methylbut-2-enyl)-N-(3-phen…

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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) 4.52 9.45 -40.76 2 2 1 20 287.471 7 ↓
Lo Low (pH 4.5-6) 4.52 11.69 -107.88 3 2 2 21 288.479 7 ↓

Analogs

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Popular Name: 4-(3-phenylpropylamino)piperidine-1-carboxamide 4-(3-phenylpropylamino)piperidin…

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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 5.46 -52.37 4 4 1 63 262.377 5 ↓

Analogs

42781938
42781938
42781939
42781939
42782057
42782057
42782058
42782058

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Popular Name: N-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(3-phenylpropyl)-1-(2,2,2-trif…

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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) 3.77 8.01 -44.1 2 2 1 20 301.376 7 ↓

Analogs

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Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1S)-1-methyl-3-phenyl-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) 3.33 8.55 -41.4 2 2 1 20 271.428 6 ↓

Analogs

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Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-1-prop-2-ynyl-piperidin-4-amine N-[(1R)-1-methyl-3-phenyl-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) 3.33 8.53 -41.45 2 2 1 20 271.428 6 ↓

Analogs

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Popular Name: 4-[[(1S)-1-methyl-3-phenyl-propyl]amino]piperidine-1-carboxamide 4-[[(1S)-1-methyl-3-phenyl-propy…

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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 6.03 -51.15 4 4 1 63 276.404 5 ↓

Analogs

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Popular Name: 4-[[(1R)-1-methyl-3-phenyl-propyl]amino]piperidine-1-carboxamide 4-[[(1R)-1-methyl-3-phenyl-propy…

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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 6.01 -51.06 4 4 1 63 276.404 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 = 23720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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