UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42781885
42781885
43497736
43497736
45693982
45693982

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Popular Name: 1-methyl-4-(piperidin-4-ylmethyl)piperazine 1-methyl-4-(piperidin-4-ylmethyl…

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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) 0.44 4.24 -82.59 3 3 2 24 199.342 2 ↓
Mid Mid (pH 6-8) 0.44 3.81 -95.71 3 3 2 24 199.342 2 ↓
Mid Mid (pH 6-8) 0.44 1.77 -39.51 2 3 1 23 198.334 2 ↓

Analogs

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Popular Name: 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]piperidin-4-ol 4-[[4-(2-hydroxyethyl)piperazin-…

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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) -1.14 -0.73 -83.78 5 5 2 65 245.367 4 ↓
Mid Mid (pH 6-8) -1.14 -3.06 -44.91 4 5 1 64 244.359 4 ↓

Analogs

43497736
43497736

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Popular Name: 1-methyl-4-[(4-methylpiperidin-4-yl)methyl]piperazine 1-methyl-4-[(4-methylpiperidin-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) 0.69 4.44 -82.99 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 0.69 2.07 -38.91 2 3 1 23 212.361 2 ↓

Analogs

45693982
45693982
43497736
43497736

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Popular Name: 1-[(4-methyl-4-piperidyl)methyl]-4-propyl-piperazine 1-[(4-methyl-4-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) 1.56 5.85 -83.39 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.56 3.58 -38.61 2 3 1 23 240.415 4 ↓

Analogs

43497736
43497736

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Popular Name: 1-ethyl-4-[(4-methyl-4-piperidyl)methyl]piperazine 1-ethyl-4-[(4-methyl-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) 1.06 5.11 -82.3 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.06 2.83 -38.7 2 3 1 23 226.388 3 ↓

Analogs

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Popular Name: 1-isopropyl-4-[(4-methyl-4-piperidyl)methyl]piperazine 1-isopropyl-4-[(4-methyl-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) 1.36 5.62 -81.65 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.36 3.41 -38.65 2 3 1 23 240.415 3 ↓

Analogs

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Popular Name: 1-tert-butyl-4-[(4-methyl-4-piperidyl)methyl]piperazine 1-tert-butyl-4-[(4-methyl-4-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) 1.87 5.86 -80.95 3 3 2 24 255.45 3 ↓
Hi High (pH 8-9.5) 1.87 3.73 -38.43 2 3 1 23 254.442 3 ↓
Hi High (pH 8-9.5) 1.87 5.39 -93.4 3 3 2 24 255.45 3 ↓

Analogs

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Popular Name: 1-[(4-methyl-4-piperidyl)methyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(4-methyl-4-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) 1.89 6.39 -81.1 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 1.89 4.35 -38.1 2 3 1 23 254.442 4 ↓

Analogs

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Popular Name: 1-[(4-methyl-4-piperidyl)methyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(4-methyl-4-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) 1.89 6.42 -81.33 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 1.89 4.35 -38.06 2 3 1 23 254.442 4 ↓

Analogs

43497736
43497736

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Popular Name: 1-isobutyl-4-[(4-methyl-4-piperidyl)methyl]piperazine 1-isobutyl-4-[(4-methyl-4-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) 1.81 6.54 -83.59 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 1.81 4.56 -38.39 2 3 1 23 254.442 4 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[(4-methyl-4-piperidyl)methyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(4-methyl-4-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) 0.72 5.82 -155.1 4 4 3 29 271.473 5 ↓
Hi High (pH 8-9.5) 0.72 1.66 -39.15 2 4 1 26 269.457 5 ↓
Mid Mid (pH 6-8) 0.72 4.13 -81.82 3 4 2 28 270.465 5 ↓

Analogs

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Popular Name: 1-[(4-methyl-4-piperidyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(4-methyl-4-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) 1.61 5.07 -97.25 3 3 2 24 281.366 4 ↓
Mid Mid (pH 6-8) 1.61 3.37 -41.53 2 3 1 23 280.358 4 ↓

Analogs

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Popular Name: 1-[(4-methyl-4-piperidyl)methyl]-4-methylsulfonyl-piperazine 1-[(4-methyl-4-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) 0.06 1.14 -47.77 2 5 1 57 276.426 3 ↓
Mid Mid (pH 6-8) 0.06 2.88 -107.33 3 5 2 58 277.434 3 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-methyl-piperazine 1-[(4-ethyl-4-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) 1.02 6.68 -83.95 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.02 4.31 -39.07 2 3 1 23 226.388 3 ↓

Analogs

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Popular Name: 1-methyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-methyl-4-[(4-propyl-4-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) 1.58 5.67 -84.51 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.58 3.3 -39.71 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-propyl-piperazine 1-[(4-ethyl-4-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) 1.90 6.28 -84.19 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 1.90 4.05 -39.2 2 3 1 23 254.442 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 7.09 -85.4 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.46 4.83 -39.36 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: 1-ethyl-4-[(4-ethyl-4-piperidyl)methyl]piperazine 1-ethyl-4-[(4-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) 1.40 7.36 -83.2 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.40 5.08 -38.87 2 3 1 23 240.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-ethyl-4-[(4-propyl-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) 1.96 6.35 -84.27 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 1.96 4.08 -39.48 2 3 1 23 254.442 5 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-isopropyl-piperazine 1-[(4-ethyl-4-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) 1.69 7.87 -82.64 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 1.69 5.65 -38.75 2 3 1 23 254.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-isopropyl-4-[(4-propyl-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) 2.25 6.86 -83.47 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.25 4.65 -39.35 2 3 1 23 268.469 5 ↓

Analogs

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Popular Name: 1-tert-butyl-4-[(4-ethyl-4-piperidyl)methyl]piperazine 1-tert-butyl-4-[(4-ethyl-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) 2.21 8.09 -81.96 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 2.21 5.96 -38.58 2 3 1 23 268.469 4 ↓
Hi High (pH 8-9.5) 2.21 6.05 -95.8 3 3 2 24 269.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-tert-butyl-4-[(4-propyl-4-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) 2.77 7.09 -82.81 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 2.77 4.94 -39.1 2 3 1 23 282.496 5 ↓
Hi High (pH 8-9.5) 2.77 6.73 -103.1 3 3 2 24 283.504 5 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(4-ethyl-4-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) 2.23 6.86 -82.32 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.23 4.94 -38.7 2 3 1 23 268.469 5 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(4-ethyl-4-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) 2.23 6.85 -83.49 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.23 4.96 -38.47 2 3 1 23 268.469 5 ↓

Analogs

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Popular Name: 1-[(1S)-1-methylpropyl]-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-[(1S)-1-methylpropyl]-4-[(4-pr…

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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 7.73 -84.61 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 2.79 6.03 -38.9 2 3 1 23 282.496 6 ↓

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-[(1R)-1-methylpropyl]-4-[(4-pr…

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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 7.49 -83.71 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 2.79 5.54 -38.89 2 3 1 23 282.496 6 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-isobutyl-piperazine 1-[(4-ethyl-4-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) 2.14 8.79 -84.57 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.14 6.81 -38.51 2 3 1 23 268.469 5 ↓

Analogs

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Popular Name: 1-isobutyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-isobutyl-4-[(4-propyl-4-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) 2.70 7.78 -85.69 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 2.70 5.8 -39.11 2 3 1 23 282.496 6 ↓

Analogs

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Popular Name: 2-[4-[(4-ethyl-4-piperidyl)methyl]piperazin-1-yl]-N,N-dimethyl-ethanamine 2-[4-[(4-ethyl-4-piperidyl)methy…

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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) 1.05 6.48 -158.2 4 4 3 29 285.5 6 ↓
Hi High (pH 8-9.5) 1.05 3.88 -39.23 2 4 1 26 283.484 6 ↓
Mid Mid (pH 6-8) 1.05 6.36 -81.97 3 4 2 28 284.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[(4-propyl-4-piperidyl)methyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(4-propyl-4-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) 1.61 7.16 -165.35 4 4 3 29 299.527 7 ↓
Hi High (pH 8-9.5) 1.61 2.88 -39.91 2 4 1 26 297.511 7 ↓
Mid Mid (pH 6-8) 1.61 5.34 -79.9 3 4 2 28 298.519 7 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(4-ethyl-4-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) 1.95 5.65 -99.81 3 3 2 24 295.393 5 ↓
Mid Mid (pH 6-8) 1.95 5.63 -41.8 2 3 1 23 294.385 5 ↓

Analogs

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Popular Name: 1-[(4-propyl-4-piperidyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(4-propyl-4-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) 2.50 6.43 -107.32 3 3 2 24 309.42 6 ↓
Mid Mid (pH 6-8) 2.50 4.65 -41.15 2 3 1 23 308.412 6 ↓

Analogs

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Popular Name: 1-[(4-ethyl-4-piperidyl)methyl]-4-methylsulfonyl-piperazine 1-[(4-ethyl-4-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) 0.40 3.34 -47.83 2 5 1 57 290.453 4 ↓
Mid Mid (pH 6-8) 0.40 3.4 -108.26 3 5 2 58 291.461 4 ↓

Analogs

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Popular Name: 1-methylsulfonyl-4-[(4-propyl-4-piperidyl)methyl]piperazine 1-methylsulfonyl-4-[(4-propyl-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) 0.95 2.38 -49.08 2 5 1 57 304.48 5 ↓
Mid Mid (pH 6-8) 0.95 4.03 -113.04 3 5 2 58 305.488 5 ↓

Analogs

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Popular Name: 4-[4-[(4-methylpiperazin-1-yl)methyl]-1-piperidyl]-4-oxo-N-propyl-butanamide 4-[4-[(4-methylpiperazin-1-yl)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) 0.88 6.12 -41.45 2 6 1 57 339.504 7 ↓
Hi High (pH 8-9.5) 0.88 3.76 -8.91 1 6 0 56 338.496 7 ↓
Hi High (pH 8-9.5) 0.88 5.66 -44.61 2 6 1 57 339.504 7 ↓

Analogs

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Popular Name: 4-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]piperidin-4-ol 4-[[4-[(1R)-1-methylpropyl]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) 0.70 3.62 -82.28 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.70 1.78 -41.73 3 4 1 43 256.414 4 ↓

Analogs

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Popular Name: 4-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]piperidin-4-ol 4-[[4-[(1S)-1-methylpropyl]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) 0.70 3.58 -82.16 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.70 1.64 -41.59 3 4 1 43 256.414 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-(4-piperidylmethyl)piperazine 1-[(1R)-1-methylpropyl]-4-(4-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 5.9 -79.52 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.65 4 -36.93 2 3 1 23 240.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-(4-piperidylmethyl)piperazine 1-[(1S)-1-methylpropyl]-4-(4-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 5.96 -79.68 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.65 4.04 -36.87 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 4-[(4-isobutylpiperazin-1-yl)methyl]piperidin-4-ol 4-[(4-isobutylpiperazin-1-yl)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) 0.62 3.93 -84.08 4 4 2 45 257.422 4 ↓
Hi High (pH 8-9.5) 0.62 1.97 -41.82 3 4 1 43 256.414 4 ↓

Analogs

43497736
43497736

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Popular Name: 1-isobutyl-4-(4-piperidylmethyl)piperazine 1-isobutyl-4-(4-piperidylmethyl)…

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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) 1.56 6.19 -81.73 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.56 4.23 -37.25 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: (2S)-2-but-3-enoxy-1-[4-[(4-methylpiperazin-1-yl)methyl]-1-piperidyl]propan-1-one (2S)-2-but-3-enoxy-1-[4-[(4-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) 1.62 8.27 -44.18 1 5 1 37 324.489 7 ↓
Hi High (pH 8-9.5) 1.62 7.85 -47.42 1 5 1 37 324.489 7 ↓
Hi High (pH 8-9.5) 1.62 5.89 -11.24 0 5 0 36 323.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-but-3-enoxy-1-[4-[(4-methylpiperazin-1-yl)methyl]-1-piperidyl]propan-1-one (2R)-2-but-3-enoxy-1-[4-[(4-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) 1.62 8.32 -43.88 1 5 1 37 324.489 7 ↓
Hi High (pH 8-9.5) 1.62 7.85 -49.36 1 5 1 37 324.489 7 ↓
Hi High (pH 8-9.5) 1.62 5.96 -11.06 0 5 0 36 323.481 7 ↓

Analogs

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Popular Name: 1-[4-[[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]methyl]-1-piperidyl]ethanone 1-[4-[[(3R)-4-(2-methoxyethyl)-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) 0.71 5.71 -44.48 1 5 1 37 298.451 5 ↓
Hi High (pH 8-9.5) 0.71 3.75 -8.29 0 5 0 36 297.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]methyl]-1-piperidyl]ethanone 1-[4-[[(3S)-4-(2-methoxyethyl)-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) 0.71 5.29 -45.11 1 5 1 37 298.451 5 ↓
Hi High (pH 8-9.5) 0.71 3.35 -9.58 0 5 0 36 297.443 5 ↓

Analogs

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Popular Name: 1-[4-[[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]methyl]-1-piperidyl]ethanone 1-[4-[[(3S)-4-(2-ethoxyethyl)-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) 1.09 6.37 -47.02 1 5 1 37 312.478 6 ↓
Hi High (pH 8-9.5) 1.09 4.42 -8.9 0 5 0 36 311.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(4-methylpiperazin-1-yl)methyl]-1-piperidyl]propanoic 3-[4-[(4-methylpiperazin-1-yl)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) 0.55 7.62 -81.78 2 5 1 52 270.397 5 ↓
Hi High (pH 8-9.5) 0.55 5.03 -67.01 1 5 0 51 269.389 5 ↓
Hi High (pH 8-9.5) 0.55 3.03 -43.64 0 5 -1 50 268.381 5 ↓

Analogs

44650514
44650514

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Popular Name: 1-[4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]-1-piperidyl]ethanone 1-[4-[[4-(2-ethoxyethyl)piperazi…

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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) 0.76 5.8 -44.79 1 5 1 37 298.451 6 ↓
Hi High (pH 8-9.5) 0.76 3.79 -9.7 0 5 0 36 297.443 6 ↓

Analogs

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Popular Name: 1-[4-[[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methyl]-1-piperidyl]ethanone 1-[4-[[4-[(2R)-2-hydroxy-3,3-dim…

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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) 1.46 5.19 -47.26 2 5 1 48 326.505 5 ↓
Hi High (pH 8-9.5) 1.46 3.27 -9.35 1 5 0 47 325.497 5 ↓

Parameters Provided:

ring.id = 30550
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 = 30550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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