UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

55054755
55054755
55054757
55054757
39430259
39430259
9062933
9062933

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Popular Name: N-[3-(dimethylamino)propyl]-1-(o-tolylmethyl)piperidine-4-carboxamide N-[3-(dimethylamino)propyl]-1-(o…

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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) 2.32 9.99 -93.5 3 4 2 38 319.493 7 ↓

Analogs

39766591
39766591

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Popular Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-N-isopropyl-piperidine-4-carboxamide 1-[(2-chloro-6-fluoro-phenyl)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) 3.04 0.57 -36.8 2 3 1 33 313.824 4 ↓

Analogs

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Popular Name: 1-[(3R)-1-benzyl-3-piperidyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]urea 1-[(3R)-1-benzyl-3-piperidyl]-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) 1.85 8 -91.03 4 6 2 59 364.534 10 ↓
Hi High (pH 8-9.5) 1.85 5.78 -43.09 3 6 1 58 363.526 10 ↓

Analogs

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Popular Name: 1-[(3-chloro-4,5-diethoxy-phenyl)methyl]piperidin-4-amine 1-[(3-chloro-4,5-diethoxy-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) 2.21 4.97 -47.08 3 4 1 49 313.849 6 ↓
Mid Mid (pH 6-8) 2.21 7.26 -119.08 4 4 2 51 314.857 6 ↓

Analogs

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Popular Name: 1-[(3-chloro-5-methoxy-4-propoxy-phenyl)methyl]piperidin-4-amine 1-[(3-chloro-5-methoxy-4-propoxy…

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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) 2.34 4.84 -47.64 3 4 1 49 313.849 6 ↓
Mid Mid (pH 6-8) 2.34 7.13 -118.48 4 4 2 51 314.857 6 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-[(2R)-2-ethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(2R)-2-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) 2.68 2.22 -53.48 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.68 5.02 -55.45 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.68 3.14 -77.24 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-[(2S)-2-ethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(2S)-2-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) 2.68 3.34 -55.69 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.68 5.87 -49.48 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.68 4.26 -79.21 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-[(2S,6S)-2,6-dimethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(2S,6S)-2,6-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) 2.47 2.33 -54.33 4 4 1 60 313.849 4 ↓
Hi High (pH 8-9.5) 2.47 4.61 -54.03 3 4 0 63 312.841 4 ↓
Hi High (pH 8-9.5) 2.47 3.24 -70.66 3 4 0 63 312.841 4 ↓

Analogs

32087767
32087767
32087773
32087773
32088423
32088423
32088427
32088427
36783487
36783487

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Popular Name: 4-[(1R)-2-amino-1-[(2S,6R)-2,6-dimethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(2S,6R)-2,6-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) 2.47 2.74 -52 4 4 1 60 313.849 4 ↓
Hi High (pH 8-9.5) 2.47 3.65 -77.78 3 4 0 63 312.841 4 ↓
Hi High (pH 8-9.5) 2.47 5.19 -52.77 3 4 0 63 312.841 4 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-[(3R,5S)-3,5-dimethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(3R,5S)-3,5-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) 2.53 2.92 -53.22 4 4 1 60 313.849 4 ↓
Hi High (pH 8-9.5) 2.53 3.83 -76.74 3 4 0 63 312.841 4 ↓
Hi High (pH 8-9.5) 2.53 6.24 -50.79 3 4 0 63 312.841 4 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethyl]-2-chloro-6-methoxy-phenol 4-[(1R)-2-amino-1-[(3R,5R)-3,5-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) 2.53 3.28 -53.95 4 4 1 60 313.849 4 ↓
Hi High (pH 8-9.5) 2.53 5.91 -50.54 3 4 0 63 312.841 4 ↓
Hi High (pH 8-9.5) 2.53 4.2 -77.41 3 4 0 63 312.841 4 ↓

Analogs

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Popular Name: 4-[(1S)-2-amino-1-[(2S)-2-methyl-1-piperidyl]ethyl]-2-chloro-6-ethoxy-phenol 4-[(1S)-2-amino-1-[(2S)-2-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) 2.52 2.48 -52.56 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.52 5.24 -55.26 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.52 3.39 -76.96 3 4 0 63 312.841 5 ↓

Analogs

32087763
32087763
32087767
32087767
32087773
32087773
32087777
32087777
32087779
32087779

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Popular Name: 4-[(1R)-2-amino-1-[(2S)-2-methyl-1-piperidyl]ethyl]-2-chloro-6-ethoxy-phenol 4-[(1R)-2-amino-1-[(2S)-2-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) 2.52 3.54 -55.51 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.52 6.13 -50.13 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.52 4.46 -79.59 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 4-[(1S)-2-amino-1-(4-methyl-1-piperidyl)ethyl]-2-chloro-6-ethoxy-phenol 4-[(1S)-2-amino-1-(4-methyl-1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 3.25 -54.01 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.43 4.62 -82.79 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.43 6.07 -52.85 3 4 0 63 312.841 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-amino-1-(4-methyl-1-piperidyl)ethyl]-2-chloro-6-ethoxy-phenol 4-[(1R)-2-amino-1-(4-methyl-1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 3.54 -52.8 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.43 6.33 -52.81 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.43 4.63 -82.69 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-ethoxy-phenyl)methyl]piperidin-4-amine 1-[(5-bromo-2-ethoxy-phenyl)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) 2.18 4.35 -42.81 3 3 1 40 314.247 4 ↓
Mid Mid (pH 6-8) 2.18 6.65 -106.8 4 3 2 41 315.255 4 ↓

Analogs

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Popular Name: 1-[(3-bromo-4-ethoxy-phenyl)methyl]piperidin-4-amine 1-[(3-bromo-4-ethoxy-phenyl)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) 2.18 4.14 -44.45 3 3 1 40 314.247 4 ↓
Mid Mid (pH 6-8) 2.18 6.44 -113.84 4 3 2 41 315.255 4 ↓

Analogs

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Popular Name: (2S)-2-(5-bromo-2-methoxy-phenyl)-2-(1-piperidyl)ethanamine (2S)-2-(5-bromo-2-methoxy-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) 2.43 6.29 -119.32 4 3 2 41 315.255 4 ↓
Mid Mid (pH 6-8) 2.43 4.45 -45.65 3 3 1 40 314.247 4 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-methoxy-phenyl)-2-(1-piperidyl)ethanamine (2R)-2-(5-bromo-2-methoxy-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) 2.43 6.31 -119.26 4 3 2 41 315.255 4 ↓
Mid Mid (pH 6-8) 2.43 4.48 -45.59 3 3 1 40 314.247 4 ↓

Analogs

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Popular Name: 2-[(1R)-2-amino-1-[(3R)-3-methyl-1-piperidyl]ethyl]-4-bromo-phenol 2-[(1R)-2-amino-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) 2.60 3.59 -44.53 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.60 5.36 -28.86 3 3 0 54 313.239 3 ↓
Mid Mid (pH 6-8) 2.60 5.47 -86.63 4 3 1 55 314.247 3 ↓

Analogs

32087916
32087916
32087920
32087920
32087926
32087926

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Popular Name: 2-[(1R)-2-amino-1-[(3S)-3-methyl-1-piperidyl]ethyl]-4-bromo-phenol 2-[(1R)-2-amino-1-[(3S)-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) 2.60 2.74 -47.39 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.60 5.37 -28.92 3 3 0 54 313.239 3 ↓
Mid Mid (pH 6-8) 2.60 5.46 -87.06 4 3 1 55 314.247 3 ↓

Analogs

32087902
32087902
32087906
32087906
32087912
32087912
36792420
36792420
36792421
36792421

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Popular Name: 2-[(1R)-2-amino-1-[(2R)-2-methyl-1-piperidyl]ethyl]-4-bromo-phenol 2-[(1R)-2-amino-1-[(2R)-2-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) 2.69 2.85 -47.44 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.69 5.02 -28.96 3 3 0 54 313.239 3 ↓
Mid Mid (pH 6-8) 2.69 5.1 -83.95 4 3 1 55 314.247 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-amino-1-[(2S)-2-methyl-1-piperidyl]ethyl]-4-bromo-phenol 2-[(1R)-2-amino-1-[(2S)-2-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) 2.69 2.94 -49.18 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.69 5.2 -28.43 3 3 0 54 313.239 3 ↓
Mid Mid (pH 6-8) 2.69 5.29 -83.82 4 3 1 55 314.247 3 ↓

Analogs

32087963
32087963
32087966
32087966
32087971
32087971
37105848
37105848
37105849
37105849

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Popular Name: 4-[(1R)-2-amino-1-[(3R)-3-methyl-1-piperidyl]ethyl]-2-bromo-phenol 4-[(1R)-2-amino-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) 2.40 2.74 -45.51 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.40 5.32 -46.96 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.40 3.51 -60.84 3 3 0 54 313.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-amino-1-[(3S)-3-methyl-1-piperidyl]ethyl]-2-bromo-phenol 4-[(1R)-2-amino-1-[(3S)-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) 2.40 2.51 -49.45 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.40 5.32 -46.79 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.40 3.26 -71.18 3 3 0 54 313.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-amino-1-[(2R)-2-methyl-1-piperidyl]ethyl]-2-bromo-phenol 4-[(1R)-2-amino-1-[(2R)-2-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) 2.48 2.28 -49 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.49 4.4 -48.32 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.48 3.04 -70.67 3 3 0 54 313.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-amino-1-[(2S)-2-methyl-1-piperidyl]ethyl]-2-bromo-phenol 4-[(1R)-2-amino-1-[(2S)-2-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) 2.48 2.78 -49.05 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.49 5.22 -44.75 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.48 3.54 -71.67 3 3 0 54 313.239 3 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-(4-methyl-1-piperidyl)ethyl]-2-bromo-phenol 4-[(1R)-2-amino-1-(4-methyl-1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 2.48 -49.1 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.40 3.43 -74.86 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.40 5.38 -47.12 3 3 0 54 313.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-amino-1-(4-methyl-1-piperidyl)ethyl]-2-bromo-phenol 4-[(1S)-2-amino-1-(4-methyl-1-pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 2.48 -50.29 4 3 1 51 314.247 3 ↓
Hi High (pH 8-9.5) 2.40 3.66 -76 3 3 0 54 313.239 3 ↓
Hi High (pH 8-9.5) 2.40 5.13 -47.66 3 3 0 54 313.239 3 ↓

Analogs

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Popular Name: 2-[(4-amino-1-piperidyl)methyl]-4-bromo-6-methoxy-phenol 2-[(4-amino-1-piperidyl)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) 1.31 1.13 -44.17 4 4 1 60 316.219 3 ↓
Hi High (pH 8-9.5) 1.31 4.12 -28.52 3 4 0 63 315.211 3 ↓
Mid Mid (pH 6-8) 1.31 3.85 -118.55 5 4 2 62 317.227 3 ↓

Analogs

20433163
20433163

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Popular Name: (2R)-3-amino-N-(1-benzyl-4-piperidyl)-2-methyl-3-thioxo-propanamide (2R)-3-amino-N-(1-benzyl-4-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) 0.90 6.32 -52.31 4 4 1 60 306.455 5 ↓

Analogs

20433163
20433163

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Popular Name: (2S)-3-amino-N-(1-benzyl-4-piperidyl)-2-methyl-3-thioxo-propanamide (2S)-3-amino-N-(1-benzyl-4-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) 0.90 6.32 -52.31 4 4 1 60 306.455 5 ↓

Analogs

26160583
26160583
26160590
26160590

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Popular Name: methyl 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) 3.59 8.79 -7.3 0 4 0 47 341.86 6 ↓
Lo Low (pH 4.5-6) 3.59 10.43 -34.21 1 4 1 48 342.868 6 ↓

Analogs

26160583
26160583
26160590
26160590

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Popular Name: methyl 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) 3.59 8.77 -7.3 0 4 0 47 341.86 6 ↓
Lo Low (pH 4.5-6) 3.59 10.41 -34.53 1 4 1 48 342.868 6 ↓

Analogs

8699008
8699008
8699009
8699009
26160590
26160590

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Popular Name: methyl 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) 3.13 7.86 -5.12 0 3 0 30 299.823 4 ↓
Lo Low (pH 4.5-6) 3.13 9.47 -34.37 1 3 1 31 300.831 4 ↓

Analogs

8699008
8699008
8699009
8699009
26160590
26160590

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Popular Name: methyl 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) 3.13 7.65 -4.83 0 3 0 30 299.823 4 ↓
Lo Low (pH 4.5-6) 3.13 9.51 -34.07 1 3 1 31 300.831 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.07 8.2 -8.97 0 4 0 47 325.405 6 ↓
Lo Low (pH 4.5-6) 3.07 10.05 -36.59 1 4 1 48 326.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.07 8.13 -9.22 0 4 0 47 325.405 6 ↓
Lo Low (pH 4.5-6) 3.07 10.03 -37.1 1 4 1 48 326.413 6 ↓

Analogs

8699014
8699014
8699015
8699015

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Popular Name: methyl 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) 2.61 7.46 -5.66 0 3 0 30 283.368 4 ↓
Lo Low (pH 4.5-6) 2.61 9.1 -35.41 1 3 1 31 284.376 4 ↓

Analogs

8699014
8699014
8699015
8699015

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Popular Name: methyl 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) 2.61 7.28 -5.45 0 3 0 30 283.368 4 ↓
Lo Low (pH 4.5-6) 2.61 9.13 -35.2 1 3 1 31 284.376 4 ↓

Analogs

8699014
8699014
8699015
8699015

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Popular Name: methyl 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 4.03 -7.67 1 4 0 50 267.3 4 ↓
Lo Low (pH 4.5-6) 0.93 5.66 -33.98 2 4 1 51 268.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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 3.85 -6.79 1 4 0 50 267.3 4 ↓
Lo Low (pH 4.5-6) 0.93 5.69 -33.23 2 4 1 51 268.308 4 ↓

Analogs

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Popular Name: 4-methoxy-3-[(4-propyl-1-piperidyl)methyl]benzoic 4-methoxy-3-[(4-propyl-1-piperid…

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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) 4.03 10.26 -57.95 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: 2-nitro-4-[(4-propyl-1-piperidyl)methyl]aniline 2-nitro-4-[(4-propyl-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) 3.50 9.06 -45.59 3 5 1 76 278.376 5 ↓

Analogs

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Popular Name: 4-nitro-2-[(4-propyl-1-piperidyl)methyl]aniline 4-nitro-2-[(4-propyl-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) 3.50 9.08 -48.11 3 5 1 76 278.376 5 ↓

Analogs

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Popular Name: N-methyl-2-nitro-4-[(4-propyl-1-piperidyl)methyl]aniline N-methyl-2-nitro-4-[(4-propyl-1-…

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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) 3.88 10.03 -45.72 2 5 1 62 292.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-nitro-2-[(4-propyl-1-piperidyl)methyl]aniline N-methyl-4-nitro-2-[(4-propyl-1-…

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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) 3.88 10.06 -46.75 2 5 1 62 292.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[(4-propyl-1-piperidyl)methyl]aniline 2-methyl-4-[(4-propyl-1-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.99 8.93 -33.28 3 2 1 30 247.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(4-propyl-1-piperidyl)methyl]aniline 2-methyl-5-[(4-propyl-1-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.99 8.93 -33.71 3 2 1 30 247.406 4 ↓

Analogs

12647736
12647736
12647739
12647739

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Popular Name: 1-(Carboxy-phenyl-methyl)-piperidine-3-carboxylicacid ethyl ester 1-(Carboxy-phenyl-methyl)-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) 2.18 10.49 -34.65 1 5 0 71 291.347 6 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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