UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(ethylcarbamoylamino)-N-isobutyl-2-(4-methylpiperidino)benzamide 5-(ethylcarbamoylamino)-N-isobut…

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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) 3.32 -3.46 -12.97 3 6 0 73 360.502 6 ↓

Analogs

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Popular Name: N,N-diethyl-2-piperidino-5-(pivaloylamino)benzamide N,N-diethyl-2-piperidino-5-(piva…

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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) 3.48 -0.01 -13.28 1 5 0 52 359.514 6 ↓

Analogs

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Popular Name: 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-piperidino-benzamide 5-(3,3-dimethylbutanoylamino)-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) 3.75 0.04 -12.64 1 5 0 52 373.541 7 ↓

Analogs

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Popular Name: N,N-diethyl-2-piperidino-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide N,N-diethyl-2-piperidino-5-[[(3S…

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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) 4.76 0.67 -13.14 1 5 0 52 415.622 9 ↓

Analogs

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Popular Name: N,N-diethyl-2-piperidino-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide N,N-diethyl-2-piperidino-5-[[(3R…

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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) 4.76 0.65 -12.99 1 5 0 52 415.622 9 ↓

Analogs

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Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-N,N-diethyl-2-piperidino-benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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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) 2.74 -0.99 -15.77 1 5 0 52 365.905 6 ↓

Analogs

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Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-N,N-diethyl-2-piperidino-benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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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) 2.74 -1.08 -13.98 1 5 0 52 365.905 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(4-tert-butyl-1-piperidyl)-3-chloro-phenyl]ethanamine (1S)-1-[4-(4-tert-butyl-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) 2.99 8.72 -45.43 3 2 1 31 295.878 3 ↓
Hi High (pH 8-9.5) 2.99 8.39 -1.96 2 2 0 29 294.87 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(4-tert-butyl-1-piperidyl)-3-chloro-phenyl]ethanamine (1R)-1-[4-(4-tert-butyl-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) 2.99 8.71 -45.4 3 2 1 31 295.878 3 ↓
Hi High (pH 8-9.5) 2.99 8.42 -1.26 2 2 0 29 294.87 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(2R,3R)-2,3-…

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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) 1.99 7.69 -43.86 3 2 1 31 267.824 2 ↓
Hi High (pH 8-9.5) 1.99 7.39 -1.95 2 2 0 29 266.816 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(2R,3S)-2,3-…

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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) 1.99 7.46 -43.89 3 2 1 31 267.824 2 ↓
Hi High (pH 8-9.5) 1.99 7.17 -2.09 2 2 0 29 266.816 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2R,3R)-2,3-…

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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) 4.24 9.47 -38.48 2 2 1 20 281.851 3 ↓
Hi High (pH 8-9.5) 4.24 8.29 -1.88 1 2 0 15 280.843 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2R,3S)-2,3-…

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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) 4.24 9.24 -38.56 2 2 1 20 281.851 3 ↓
Hi High (pH 8-9.5) 4.24 8.07 -1.94 1 2 0 15 280.843 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2R,3R)-2,3-d…

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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 7.83 -43.74 3 2 1 31 312.275 2 ↓
Hi High (pH 8-9.5) 2.12 7.53 -1.83 2 2 0 29 311.267 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2R,3S)-2,3-d…

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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 7.53 -43.78 3 2 1 31 312.275 2 ↓
Hi High (pH 8-9.5) 2.12 7.23 -1.9 2 2 0 29 311.267 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2R,3R)-2,3-d…

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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) 4.37 9.6 -38.42 2 2 1 20 326.302 3 ↓
Hi High (pH 8-9.5) 4.37 8.43 -1.72 1 2 0 15 325.294 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2R,3S)-2,3-d…

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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) 4.37 9.3 -38.45 2 2 1 20 326.302 3 ↓
Hi High (pH 8-9.5) 4.37 8.13 -1.79 1 2 0 15 325.294 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-propyl-1-piperidyl)phenyl]ethanamine (1R)-1-[3-chloro-4-(4-propyl-1-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) 2.90 8.7 -43.9 3 2 1 31 281.851 4 ↓
Hi High (pH 8-9.5) 2.90 8.4 -2.08 2 2 0 29 280.843 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-propyl-1-piperidyl)phenyl]ethanamine (1S)-1-[3-chloro-4-(4-propyl-1-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) 2.90 8.7 -43.82 3 2 1 31 281.851 4 ↓
Hi High (pH 8-9.5) 2.90 8.37 -2.18 2 2 0 29 280.843 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(4-propyl-1-piperidyl)phenyl]ethanamine (1R)-1-[3-bromo-4-(4-propyl-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) 3.04 8.8 -43.79 3 2 1 31 326.302 4 ↓
Hi High (pH 8-9.5) 3.04 8.5 -1.99 2 2 0 29 325.294 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(4-propyl-1-piperidyl)phenyl]ethanamine (1S)-1-[3-bromo-4-(4-propyl-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) 3.04 8.8 -43.79 3 2 1 31 326.302 4 ↓
Hi High (pH 8-9.5) 3.04 8.47 -2.06 2 2 0 29 325.294 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,4R)-2,4-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(2R,4R)-2,4-…

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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 7.59 -43.76 3 2 1 31 267.824 2 ↓
Hi High (pH 8-9.5) 1.99 7.3 -2.08 2 2 0 29 266.816 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,4S)-2,4-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(2R,4S)-2,4-…

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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 7.83 -43.83 3 2 1 31 267.824 2 ↓
Hi High (pH 8-9.5) 1.99 7.53 -1.89 2 2 0 29 266.816 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,4R)-2,4-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2R,4R)-2,4-…

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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) 4.24 9.37 -38.4 2 2 1 20 281.851 3 ↓
Hi High (pH 8-9.5) 4.24 8.19 -1.9 1 2 0 15 280.843 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R,4S)-2,4-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2R,4S)-2,4-…

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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) 4.24 9.6 -38.5 2 2 1 20 281.851 3 ↓
Hi High (pH 8-9.5) 4.24 8.43 -1.77 1 2 0 15 280.843 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,4R)-2,4-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2R,4R)-2,4-d…

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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 7.66 -43.7 3 2 1 31 312.275 2 ↓
Hi High (pH 8-9.5) 2.12 7.36 -1.9 2 2 0 29 311.267 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,4S)-2,4-dimethyl-1-piperidyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2R,4S)-2,4-d…

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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 7.96 -43.67 3 2 1 31 312.275 2 ↓
Hi High (pH 8-9.5) 2.12 7.66 -1.75 2 2 0 29 311.267 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,4R)-2,4-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2R,4R)-2,4-d…

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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) 4.37 9.43 -38.32 2 2 1 20 326.302 3 ↓
Hi High (pH 8-9.5) 4.37 8.26 -1.79 1 2 0 15 325.294 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R,4S)-2,4-dimethyl-1-piperidyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2R,4S)-2,4-d…

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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) 4.37 9.74 -38.39 2 2 1 20 326.302 3 ↓
Hi High (pH 8-9.5) 4.37 8.56 -1.67 1 2 0 15 325.294 3 ↓

Analogs

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Popular Name: 1-(4-methyl-3-nitro-phenyl)piperidine-4-carboxylic 1-(4-methyl-3-nitro-phenyl)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) 2.39 8.79 -49.83 0 6 -1 89 263.273 3 ↓

Analogs

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Popular Name: (2R)-1-(4-methyl-3-nitro-phenyl)piperidine-2-carboxylic (2R)-1-(4-methyl-3-nitro-phenyl)…

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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) 1.06 8.76 -44.63 0 6 -1 89 263.273 3 ↓

Analogs

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Popular Name: (2S)-1-(4-methyl-3-nitro-phenyl)piperidine-2-carboxylic (2S)-1-(4-methyl-3-nitro-phenyl)…

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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) 1.06 8.74 -46.57 0 6 -1 89 263.273 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-(4-methyl-3-nitro-phenyl)-2-piperidyl]acetic 2-[(2R)-1-(4-methyl-3-nitro-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) 2.79 9.21 -50.65 0 6 -1 89 277.3 4 ↓
Lo Low (pH 4.5-6) 2.79 7.22 -12.54 1 6 0 86 278.308 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-(4-methyl-3-nitro-phenyl)-2-piperidyl]acetic 2-[(2S)-1-(4-methyl-3-nitro-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) 2.79 9.21 -50.27 0 6 -1 89 277.3 4 ↓
Lo Low (pH 4.5-6) 2.79 7.23 -12.26 1 6 0 86 278.308 4 ↓

Analogs

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Popular Name: 3-[(3R)-1-(4-methyl-3-nitro-phenyl)-3-piperidyl]propanoic 3-[(3R)-1-(4-methyl-3-nitro-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) 2.94 10.14 -45.59 0 6 -1 89 291.327 5 ↓
Lo Low (pH 4.5-6) 2.94 8.17 -10.99 1 6 0 86 292.335 5 ↓

Analogs

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Popular Name: 3-[(3S)-1-(4-methyl-3-nitro-phenyl)-3-piperidyl]propanoic 3-[(3S)-1-(4-methyl-3-nitro-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) 2.94 10.17 -45.78 0 6 -1 89 291.327 5 ↓
Lo Low (pH 4.5-6) 2.94 8.19 -10.9 1 6 0 86 292.335 5 ↓

Analogs

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Popular Name: 3-[(2R)-1-(4-methyl-3-nitro-phenyl)-2-piperidyl]propanoic 3-[(2R)-1-(4-methyl-3-nitro-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) 3.06 10.22 -48.69 0 6 -1 89 291.327 5 ↓
Lo Low (pH 4.5-6) 3.06 8.24 -11.94 1 6 0 86 292.335 5 ↓

Analogs

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Popular Name: 3-[(2S)-1-(4-methyl-3-nitro-phenyl)-2-piperidyl]propanoic 3-[(2S)-1-(4-methyl-3-nitro-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) 3.06 10.22 -50.11 0 6 -1 89 291.327 5 ↓
Lo Low (pH 4.5-6) 3.06 8.24 -11.27 1 6 0 86 292.335 5 ↓

Analogs

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Popular Name: 3-[1-(4-methyl-3-nitro-phenyl)-4-piperidyl]propanoic 3-[1-(4-methyl-3-nitro-phenyl)-4…

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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) 3.12 10.17 -48.67 0 6 -1 89 291.327 5 ↓
Lo Low (pH 4.5-6) 3.12 8.19 -12.8 1 6 0 86 292.335 5 ↓

Analogs

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Popular Name: 2-[(3R)-1-(4-methyl-3-nitro-phenyl)-3-piperidyl]acetic 2-[(3R)-1-(4-methyl-3-nitro-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) 2.66 9.37 -46.5 0 6 -1 89 277.3 4 ↓
Lo Low (pH 4.5-6) 2.66 7.39 -12.78 1 6 0 86 278.308 4 ↓

Analogs

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Popular Name: 2-[(3S)-1-(4-methyl-3-nitro-phenyl)-3-piperidyl]acetic 2-[(3S)-1-(4-methyl-3-nitro-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) 2.66 9.39 -46.95 0 6 -1 89 277.3 4 ↓
Lo Low (pH 4.5-6) 2.66 7.41 -13.06 1 6 0 86 278.308 4 ↓

Analogs

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Popular Name: 2-methyl-5-(4-methyl-1-piperidyl)aniline 2-methyl-5-(4-methyl-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) 3.05 6.12 -3.26 2 2 0 29 204.317 1 ↓
Mid Mid (pH 6-8) 3.05 6.78 -28.08 3 2 1 30 205.325 1 ↓

Analogs

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Popular Name: 2-methyl-5-[(2S)-2-methyl-1-piperidyl]aniline 2-methyl-5-[(2S)-2-methyl-1-pipe…

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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) 3.14 6.23 -2.4 2 2 0 29 204.317 1 ↓
Mid Mid (pH 6-8) 3.14 6.56 -26.21 3 2 1 30 205.325 1 ↓

Analogs

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Popular Name: 2-methyl-5-[(2R)-2-methyl-1-piperidyl]aniline 2-methyl-5-[(2R)-2-methyl-1-pipe…

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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) 3.14 6.2 -2.49 2 2 0 29 204.317 1 ↓
Mid Mid (pH 6-8) 3.14 6.56 -26.22 3 2 1 30 205.325 1 ↓

Analogs

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Popular Name: 2-methyl-5-[(3S)-3-methyl-1-piperidyl]aniline 2-methyl-5-[(3S)-3-methyl-1-pipe…

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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) 3.05 6.11 -3.3 2 2 0 29 204.317 1 ↓
Mid Mid (pH 6-8) 3.05 6.75 -27.55 3 2 1 30 205.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(3R)-3-methyl-1-piperidyl]aniline 2-methyl-5-[(3R)-3-methyl-1-pipe…

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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) 3.05 6.14 -3.29 2 2 0 29 204.317 1 ↓
Mid Mid (pH 6-8) 3.05 6.75 -27.54 3 2 1 30 205.325 1 ↓

Analogs

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Popular Name: 1-(3-amino-4-methyl-phenyl)piperidin-4-ol 1-(3-amino-4-methyl-phenyl)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) 0.92 2.18 -5.48 3 3 0 49 206.289 1 ↓
Lo Low (pH 4.5-6) 0.92 2.82 -30.79 4 3 1 51 207.297 1 ↓

Analogs

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

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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) 1.40 2.16 -9.32 4 4 0 72 233.315 2 ↓
Lo Low (pH 4.5-6) 1.40 2.78 -35.11 5 4 1 74 234.323 2 ↓

Analogs

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

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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) 1.40 2.18 -9.19 4 4 0 72 233.315 2 ↓
Lo Low (pH 4.5-6) 1.40 2.78 -35.1 5 4 1 74 234.323 2 ↓

Analogs

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Popular Name: 5-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-methyl-aniline 5-[(3S,5R)-3,5-dimethyl-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) 3.52 6.7 -3.15 2 2 0 29 218.344 1 ↓
Mid Mid (pH 6-8) 3.52 7.34 -27.55 3 2 1 30 219.352 1 ↓

Parameters Provided:

ring.id = 690
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 = 690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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