UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[(4-methyl-3-nitro-phenoxy)methyl]piperidine (3R)-3-[(4-methyl-3-nitro-phenox…

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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) 2.54 7.02 -50.58 2 5 1 72 251.306 4 ↓

Analogs

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Popular Name: (3S)-3-[(4-methyl-3-nitro-phenoxy)methyl]piperidine (3S)-3-[(4-methyl-3-nitro-phenox…

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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) 2.54 7.02 -50.6 2 5 1 72 251.306 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-3-piperidyl]methoxy]benzamide 5-chloro-2-[[(3R)-3-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) 2.17 4.25 -47.11 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-3-piperidyl]methoxy]benzamide 5-chloro-2-[[(3S)-3-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) 2.17 4.25 -47.13 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-3-piperidyl]methoxy]benzonitrile 5-chloro-2-[[(3R)-3-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) 2.56 6.62 -48.36 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-3-piperidyl]methoxy]benzonitrile 5-chloro-2-[[(3S)-3-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) 2.56 6.62 -48.37 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3R)-3-piperidyl]methoxy]benzonitrile 2-chloro-6-[[(3R)-3-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) 2.54 6.52 -50.42 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3S)-3-piperidyl]methoxy]benzonitrile 2-chloro-6-[[(3S)-3-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) 2.54 6.52 -50.41 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3R)-3-piperidyl]methoxy]benzamide 2-chloro-6-[[(3R)-3-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) 1.60 2.82 -51.74 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3S)-3-piperidyl]methoxy]benzamide 2-chloro-6-[[(3S)-3-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) 1.60 2.82 -50.51 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 3-[(2-Isopropylphenoxy)methyl]piperidinehydrochloride 3-[(2-Isopropylphenoxy)methyl]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) 3.19 7.72 -39.39 2 2 1 26 234.363 4 ↓

Analogs

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Popular Name: 3-[(2-Isopropylphenoxy)methyl]piperidinehydrochloride 3-[(2-Isopropylphenoxy)methyl]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) 3.19 7.72 -39.44 2 2 1 26 234.363 4 ↓

Analogs

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Popular Name: (3R)-3-[(2,6-dimethylphenoxy)methyl]piperidine (3R)-3-[(2,6-dimethylphenoxy)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) 3.00 7.21 -39.88 2 2 1 26 220.336 3 ↓

Analogs

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Popular Name: (3S)-3-[(2,6-dimethylphenoxy)methyl]piperidine (3S)-3-[(2,6-dimethylphenoxy)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) 3.00 7.2 -39.81 2 2 1 26 220.336 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.25 7.66 -10.13 0 4 0 39 263.337 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.25 7.68 -10.19 0 4 0 39 263.337 5 ↓

Analogs

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Popular Name: 1-[(3R)-3-[(2-methylphenoxy)methyl]-1-piperidyl]ethanone 1-[(3R)-3-[(2-methylphenoxy)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) 2.56 7.57 -11.98 0 3 0 30 247.338 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-[(2-methylphenoxy)methyl]-1-piperidyl]ethanone 1-[(3S)-3-[(2-methylphenoxy)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) 2.56 7.58 -11.79 0 3 0 30 247.338 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-[(3-methylphenoxy)methyl]-1-piperidyl]ethanone 1-[(3R)-3-[(3-methylphenoxy)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) 2.58 7.51 -12.39 0 3 0 30 247.338 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-[(3-methylphenoxy)methyl]-1-piperidyl]ethanone 1-[(3S)-3-[(3-methylphenoxy)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) 2.58 7.51 -12.29 0 3 0 30 247.338 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.41 7.72 -10.16 0 4 0 39 281.327 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.41 7.74 -10.1 0 4 0 39 281.327 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.92 8.17 -9.64 0 4 0 39 297.782 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.92 8.19 -9.62 0 4 0 39 297.782 5 ↓

Analogs

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Popular Name: 4-[(1S)-1-[(3R)-3-piperidyl]propoxy]aniline 4-[(1S)-1-[(3R)-3-piperidyl]prop…

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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) 2.14 4.59 -37.73 4 3 1 52 235.351 4 ↓
Lo Low (pH 4.5-6) 2.14 4.45 -90.66 5 3 2 53 236.359 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-[(3R)-3-piperidyl]propoxy]aniline 4-[(1R)-1-[(3R)-3-piperidyl]prop…

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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) 2.14 4.67 -38.72 4 3 1 52 235.351 4 ↓
Lo Low (pH 4.5-6) 2.14 4.53 -91.99 5 3 2 53 236.359 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-[(3S)-3-piperidyl]propoxy]aniline 4-[(1S)-1-[(3S)-3-piperidyl]prop…

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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) 2.14 4.66 -39.3 4 3 1 52 235.351 4 ↓
Lo Low (pH 4.5-6) 2.14 4.53 -91.93 5 3 2 53 236.359 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-[(3S)-3-piperidyl]propoxy]aniline 4-[(1R)-1-[(3S)-3-piperidyl]prop…

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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) 2.14 4.61 -37.5 4 3 1 52 235.351 4 ↓
Lo Low (pH 4.5-6) 2.14 4.47 -91.04 5 3 2 53 236.359 4 ↓

Analogs

32104033
32104033
32104035
32104035
36782879
36782879
36782880
36782880
36786429
36786429

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Popular Name: 2-[[(3S)-1-methyl-3-piperidyl]methoxy]aniline 2-[[(3S)-1-methyl-3-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) 2.23 5.91 -34.14 3 3 1 40 221.324 3 ↓

Analogs

31980047
31980047
31980049
31980049
31980051
31980051
31980053
31980053
32104042
32104042

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Popular Name: 4-[[(3S)-1-methyl-3-piperidyl]methoxy]aniline 4-[[(3S)-1-methyl-3-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) 1.87 5.79 -33.26 3 3 1 40 221.324 3 ↓

Analogs

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Popular Name: (3R)-3-[(2,3-difluorophenoxy)methyl]piperidine (3R)-3-[(2,3-difluorophenoxy)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) 2.43 5.82 -48.25 2 2 1 26 228.262 3 ↓

Analogs

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Popular Name: (3S)-3-[(2,3-difluorophenoxy)methyl]piperidine (3S)-3-[(2,3-difluorophenoxy)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) 2.43 5.82 -48.22 2 2 1 26 228.262 3 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R)-3-piperidyl]methoxy]benzamide 4-chloro-2-[[(3R)-3-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) 2.17 4.25 -45.9 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S)-3-piperidyl]methoxy]benzamide 4-chloro-2-[[(3S)-3-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) 2.17 4.25 -45.92 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R)-3-piperidyl]methoxy]benzonitrile 4-chloro-2-[[(3R)-3-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) 2.56 6.63 -45.74 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S)-3-piperidyl]methoxy]benzonitrile 4-chloro-2-[[(3S)-3-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) 2.56 6.63 -45.75 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 3-chloro-4-[[(3R)-3-piperidyl]methoxy]benzonitrile 3-chloro-4-[[(3R)-3-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) 2.56 6.63 -48.56 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 3-chloro-4-[[(3S)-3-piperidyl]methoxy]benzonitrile 3-chloro-4-[[(3S)-3-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) 2.56 6.63 -48.57 2 3 1 50 251.737 3 ↓

Analogs

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Popular Name: 3-chloro-4-[[(3R)-3-piperidyl]methoxy]benzamide 3-chloro-4-[[(3R)-3-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) 1.63 3.04 -48.31 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: 3-chloro-4-[[(3S)-3-piperidyl]methoxy]benzamide 3-chloro-4-[[(3S)-3-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) 1.63 3.04 -48.33 4 4 1 69 269.752 4 ↓

Analogs

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Popular Name: N-Isopropyl-4-(piperidin-3-ylmethoxy)benzamide hydrochloride N-Isopropyl-4-(piperidin-3-ylmet…

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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) 2.07 5.65 -48 3 4 1 55 277.388 5 ↓

Analogs

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Popular Name: N-Isopropyl-4-(piperidin-3-ylmethoxy)benzamide hydrochloride N-Isopropyl-4-(piperidin-3-ylmet…

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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) 2.07 5.65 -47.99 3 4 1 55 277.388 5 ↓

Analogs

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Popular Name: (3R)-3-[(2,5-dimethyl-4-nitro-phenoxy)methyl]piperidine (3R)-3-[(2,5-dimethyl-4-nitro-ph…

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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) 2.91 7.77 -49.95 2 5 1 72 265.333 4 ↓

Analogs

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Popular Name: (3S)-3-[(2,5-dimethyl-4-nitro-phenoxy)methyl]piperidine (3S)-3-[(2,5-dimethyl-4-nitro-ph…

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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) 2.91 7.77 -49.98 2 5 1 72 265.333 4 ↓

Analogs

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Popular Name: (3R)-3-[(3,5-difluorophenoxy)methyl]piperidine (3R)-3-[(3,5-difluorophenoxy)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) 2.46 5.82 -43.34 2 2 1 26 228.262 3 ↓

Analogs

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Popular Name: (3S)-3-[(3,5-difluorophenoxy)methyl]piperidine (3S)-3-[(3,5-difluorophenoxy)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) 2.46 5.82 -43.32 2 2 1 26 228.262 3 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-[(4-methylphenoxy)methyl]-1-piperidyl]-3-oxo-propyl]acetamide N-[3-[(3R)-3-[(4-methylphenoxy)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) 1.98 6.68 -21.83 1 5 0 59 318.417 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S)-3-[(4-methylphenoxy)methyl]-1-piperidyl]-3-oxo-propyl]acetamide N-[3-[(3S)-3-[(4-methylphenoxy)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) 1.98 6.68 -21.84 1 5 0 59 318.417 6 ↓

Analogs

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Popular Name: 6-methoxy-1-[(3R)-3-[(4-methylphenoxy)methyl]-1-piperidyl]hexan-1-one 6-methoxy-1-[(3R)-3-[(4-methylph…

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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) 4.10 9.78 -11.4 0 4 0 39 333.472 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-1-[(3S)-3-[(4-methylphenoxy)methyl]-1-piperidyl]hexan-1-one 6-methoxy-1-[(3S)-3-[(4-methylph…

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Activity (Go SEA)

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) 4.10 9.78 -11.38 0 4 0 39 333.472 9 ↓

Parameters Provided:

ring.id = 6503
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 = 6503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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