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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2R)-2-(o-tolylmethyl)piperazine (2R)-2-(o-tolylmethyl)piperazine

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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) 1.59 3.72 -39.46 3 2 1 29 191.298 2 ↓
Hi High (pH 8-9.5) 1.59 2.38 -2.44 2 2 0 24 190.29 2 ↓
Hi High (pH 8-9.5) 1.59 3.66 -34.45 3 2 1 29 191.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(o-tolylmethyl)piperazine (2S)-2-(o-tolylmethyl)piperazine

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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) 1.59 3.76 -41.48 3 2 1 29 191.298 2 ↓
Hi High (pH 8-9.5) 1.59 3.6 -35.18 3 2 1 29 191.298 2 ↓
Hi High (pH 8-9.5) 1.59 2.4 -2.6 2 2 0 24 190.29 2 ↓

Analogs

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Popular Name: (2R)-2-(p-tolylmethyl)piperazine (2R)-2-(p-tolylmethyl)piperazine

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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 3.97 -38.43 3 2 1 29 191.298 2 ↓
Hi High (pH 8-9.5) 1.63 2.61 -2.46 2 2 0 24 190.29 2 ↓
Hi High (pH 8-9.5) 1.63 3.89 -34.33 3 2 1 29 191.298 2 ↓

Analogs

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Popular Name: (2R)-2-[(2-fluorophenyl)methyl]piperazine (2R)-2-[(2-fluorophenyl)methyl]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) 1.30 3.3 -37.32 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.30 1.95 -3.8 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.30 3.23 -36.26 3 2 1 29 195.261 2 ↓

Analogs

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Popular Name: (2S)-2-[(2-fluorophenyl)methyl]piperazine (2S)-2-[(2-fluorophenyl)methyl]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) 1.30 3.82 -40.2 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.30 2.48 -3.13 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.30 3.47 -30.49 3 2 1 29 195.261 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-fluorophenyl)methyl]piperazine (2R)-2-[(4-fluorophenyl)methyl]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) 1.35 3.36 -41.83 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.35 2.01 -3.15 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.35 3.28 -39.04 3 2 1 29 195.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-fluorophenyl)methyl]piperazine (2S)-2-[(4-fluorophenyl)methyl]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) 1.35 3.5 -43.88 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.35 2.15 -3.51 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.35 3.27 -39.96 3 2 1 29 195.261 2 ↓

Analogs

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Popular Name: (2R)-2-[(3-fluorophenyl)methyl]piperazine (2R)-2-[(3-fluorophenyl)methyl]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) 1.32 3.36 -41.42 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.32 2 -3.35 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.32 3.28 -35.96 3 2 1 29 195.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-fluorophenyl)methyl]piperazine (2S)-2-[(3-fluorophenyl)methyl]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) 1.32 3.5 -42.65 3 2 1 29 195.261 2 ↓
Hi High (pH 8-9.5) 1.32 2.15 -3.45 2 2 0 24 194.253 2 ↓
Hi High (pH 8-9.5) 1.32 3.27 -39.92 3 2 1 29 195.261 2 ↓

Analogs

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Popular Name: (3R)-1-methyl-3-(m-tolylmethyl)piperazine (3R)-1-methyl-3-(m-tolylmethyl)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) 2.21 5.07 -35.08 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.21 3.79 -2.3 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (3S)-1-methyl-3-(m-tolylmethyl)piperazine (3S)-1-methyl-3-(m-tolylmethyl)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) 2.21 5.06 -35.12 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.21 3.93 -2.65 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (2R)-2-[(3-methoxyphenyl)methyl]piperazine (2R)-2-[(3-methoxyphenyl)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) 1.22 2.59 -40.2 3 3 1 38 207.297 3 ↓
Hi High (pH 8-9.5) 1.22 1.24 -3.9 2 3 0 33 206.289 3 ↓
Hi High (pH 8-9.5) 1.22 2.51 -34.02 3 3 1 38 207.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-methoxyphenyl)methyl]piperazine (2S)-2-[(3-methoxyphenyl)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) 1.22 2.73 -41.61 3 3 1 38 207.297 3 ↓
Hi High (pH 8-9.5) 1.22 1.39 -4.06 2 3 0 33 206.289 3 ↓
Hi High (pH 8-9.5) 1.22 2.5 -37.4 3 3 1 38 207.297 3 ↓

Analogs

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Popular Name: (3R)-3-[(2-fluorophenyl)methyl]-1-methyl-piperazine (3R)-3-[(2-fluorophenyl)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 4.41 -37 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.90 3.22 -3.85 1 2 0 15 208.28 2 ↓

Analogs

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Popular Name: (3S)-3-[(2-fluorophenyl)methyl]-1-methyl-piperazine (3S)-3-[(2-fluorophenyl)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 4.65 -29.79 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.90 3.41 -3.59 1 2 0 15 208.28 2 ↓

Analogs

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Popular Name: (3R)-3-[(4-fluorophenyl)methyl]-1-methyl-piperazine (3R)-3-[(4-fluorophenyl)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) 1.94 4.46 -39.85 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.94 3.34 -3.58 1 2 0 15 208.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4-fluorophenyl)methyl]-1-methyl-piperazine (3S)-3-[(4-fluorophenyl)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) 1.94 4.46 -39.86 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.94 3.19 -3.05 1 2 0 15 208.28 2 ↓

Analogs

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Popular Name: (3R)-3-[(3-fluorophenyl)methyl]-1-methyl-piperazine (3R)-3-[(3-fluorophenyl)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) 1.92 4.46 -40.03 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.92 3.34 -3.74 1 2 0 15 208.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3-fluorophenyl)methyl]-1-methyl-piperazine (3S)-3-[(3-fluorophenyl)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) 1.92 4.46 -36.78 2 2 1 20 209.288 2 ↓
Hi High (pH 8-9.5) 1.92 3.19 -3.19 1 2 0 15 208.28 2 ↓

Analogs

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Popular Name: (2R)-2-[(3-chlorophenyl)methyl]piperazine (2R)-2-[(3-chlorophenyl)methyl]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) 1.84 3.81 -40.4 3 2 1 29 211.716 2 ↓
Hi High (pH 8-9.5) 1.84 2.46 -2.67 2 2 0 24 210.708 2 ↓
Hi High (pH 8-9.5) 1.84 3.73 -35.11 3 2 1 29 211.716 2 ↓

Analogs

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Popular Name: (2S)-2-[(3-chlorophenyl)methyl]piperazine (2S)-2-[(3-chlorophenyl)methyl]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) 1.84 3.94 -41.6 3 2 1 29 211.716 2 ↓
Hi High (pH 8-9.5) 1.84 2.6 -2.69 2 2 0 24 210.708 2 ↓
Hi High (pH 8-9.5) 1.84 3.71 -38.79 3 2 1 29 211.716 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-chlorophenyl)methyl]piperazine (2R)-2-[(4-chlorophenyl)methyl]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) 1.86 3.81 -40.82 3 2 1 29 211.716 2 ↓
Hi High (pH 8-9.5) 1.86 2.45 -2.57 2 2 0 24 210.708 2 ↓
Hi High (pH 8-9.5) 1.86 3.73 -37.99 3 2 1 29 211.716 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-chlorophenyl)methyl]piperazine (2S)-2-[(4-chlorophenyl)methyl]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) 1.86 3.95 -42.72 3 2 1 29 211.716 2 ↓
Hi High (pH 8-9.5) 1.86 2.61 -2.74 2 2 0 24 210.708 2 ↓
Hi High (pH 8-9.5) 1.86 3.72 -38.95 3 2 1 29 211.716 2 ↓

Analogs

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Popular Name: (2R)-2-[(2,4-difluorophenyl)methyl]piperazine (2R)-2-[(2,4-difluorophenyl)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) 1.44 3.76 -41.9 3 2 1 29 213.251 2 ↓
Hi High (pH 8-9.5) 1.44 2.4 -3.86 2 2 0 24 212.243 2 ↓
Hi High (pH 8-9.5) 1.44 3.61 -32.69 3 2 1 29 213.251 2 ↓

Analogs

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Popular Name: (2S)-2-[(2,4-difluorophenyl)methyl]piperazine (2S)-2-[(2,4-difluorophenyl)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) 1.44 3.42 -41.99 3 2 1 29 213.251 2 ↓
Hi High (pH 8-9.5) 1.44 2.07 -3.63 2 2 0 24 212.243 2 ↓
Hi High (pH 8-9.5) 1.44 3.26 -40.51 3 2 1 29 213.251 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-methoxyphenyl)methyl]-1-methyl-piperazine (2S)-2-[(4-methoxyphenyl)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) 1.49 3.33 -38.64 2 3 1 29 221.324 3 ↓
Hi High (pH 8-9.5) 1.49 1.98 -4.05 1 3 0 24 220.316 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-methoxyphenyl)methyl]-1-methyl-piperazine (2R)-2-[(4-methoxyphenyl)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) 1.49 3.33 -39.28 2 3 1 29 221.324 3 ↓
Hi High (pH 8-9.5) 1.49 1.98 -3.55 1 3 0 24 220.316 3 ↓

Analogs

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Popular Name: (3R)-3-[(4-chlorophenyl)methyl]-1-methyl-piperazine (3R)-3-[(4-chlorophenyl)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) 2.46 4.91 -38.8 2 2 1 20 225.743 2 ↓
Hi High (pH 8-9.5) 2.46 3.79 -2.83 1 2 0 15 224.735 2 ↓

Analogs

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Popular Name: (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-piperazine (3S)-3-[(4-chlorophenyl)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) 2.46 4.91 -38.8 2 2 1 20 225.743 2 ↓
Hi High (pH 8-9.5) 2.46 3.64 -2.43 1 2 0 15 224.735 2 ↓

Analogs

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Popular Name: (2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine (2R)-2-[[4-(trifluoromethyl)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) 2.08 4.29 -42.56 3 2 1 29 245.268 3 ↓
Hi High (pH 8-9.5) 2.08 4.21 -40.53 3 2 1 29 245.268 3 ↓
Hi High (pH 8-9.5) 2.08 2.94 -3.22 2 2 0 24 244.26 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazine (2S)-2-[[4-(trifluoromethyl)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) 2.08 4.44 -44.38 3 2 1 29 245.268 3 ↓
Hi High (pH 8-9.5) 2.08 4.2 -41.56 3 2 1 29 245.268 3 ↓
Hi High (pH 8-9.5) 2.08 3.09 -3.42 2 2 0 24 244.26 3 ↓

Analogs

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Popular Name: (2R)-2-[(2,4-dichlorophenyl)methyl]piperazine (2R)-2-[(2,4-dichlorophenyl)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) 2.47 5 -40.33 3 2 1 29 246.161 2 ↓
Hi High (pH 8-9.5) 2.47 2.8 -2.52 2 2 0 24 245.153 2 ↓
Hi High (pH 8-9.5) 2.47 4.59 -30.53 3 2 1 29 246.161 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-bromophenyl)methyl]piperazine (2R)-2-[(4-bromophenyl)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) 1.99 3.92 -40.8 3 2 1 29 256.167 2 ↓
Hi High (pH 8-9.5) 1.99 2.56 -2.52 2 2 0 24 255.159 2 ↓
Hi High (pH 8-9.5) 1.99 3.84 -38.12 3 2 1 29 256.167 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-bromophenyl)methyl]piperazine (2S)-2-[(4-bromophenyl)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) 1.99 4.06 -42.78 3 2 1 29 256.167 2 ↓
Hi High (pH 8-9.5) 1.99 2.71 -2.68 2 2 0 24 255.159 2 ↓
Hi High (pH 8-9.5) 1.99 3.83 -39.01 3 2 1 29 256.167 2 ↓

Analogs

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Popular Name: (3R)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperazine (3R)-1-methyl-3-[[3-(trifluorome…

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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) 2.65 5.41 -41.61 2 2 1 20 259.295 3 ↓
Hi High (pH 8-9.5) 2.65 4.29 -3.75 1 2 0 15 258.287 3 ↓

Analogs

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Popular Name: (3S)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperazine (3S)-1-methyl-3-[[3-(trifluorome…

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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) 2.65 5.41 -37.6 2 2 1 20 259.295 3 ↓
Hi High (pH 8-9.5) 2.65 4.14 -3.4 1 2 0 15 258.287 3 ↓

Analogs

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Popular Name: 4-[[(2S)-1-methylpiperazin-2-yl]methyl]benzoic 4-[[(2S)-1-methylpiperazin-2-yl]…

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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) 1.34 4.6 -72.6 2 4 0 60 234.299 3 ↓
Hi High (pH 8-9.5) 1.34 3.25 -49.58 1 4 -1 55 233.291 3 ↓

Analogs

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Popular Name: 4-[[(2R)-1-methylpiperazin-2-yl]methyl]benzoic 4-[[(2R)-1-methylpiperazin-2-yl]…

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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) 1.34 4.6 -72.69 2 4 0 60 234.299 3 ↓
Hi High (pH 8-9.5) 1.34 3.25 -48.87 1 4 -1 55 233.291 3 ↓

Analogs

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Popular Name: (2R,5R)-2-benzyl-1,5-dimethyl-piperazine (2R,5R)-2-benzyl-1,5-dimethyl-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) 2.11 5 -35.15 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.11 3.71 -1.81 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (2R,5S)-2-benzyl-1,5-dimethyl-piperazine (2R,5S)-2-benzyl-1,5-dimethyl-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) 2.11 4.71 -34.36 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.11 3.43 -1.94 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (5R)-5-benzyl-2,2-dimethyl-piperazine (5R)-5-benzyl-2,2-dimethyl-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) 2.35 4.61 -37.25 3 2 1 29 205.325 2 ↓
Hi High (pH 8-9.5) 2.35 4.53 -34.93 3 2 1 29 205.325 2 ↓
Hi High (pH 8-9.5) 2.35 3.42 -2.11 2 2 0 24 204.317 2 ↓

Analogs

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Popular Name: (5S)-5-benzyl-2,2-dimethyl-piperazine (5S)-5-benzyl-2,2-dimethyl-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) 2.35 4.63 -35.31 3 2 1 29 205.325 2 ↓
Hi High (pH 8-9.5) 2.35 4.54 -33.63 3 2 1 29 205.325 2 ↓
Hi High (pH 8-9.5) 2.35 3.43 -1.98 2 2 0 24 204.317 2 ↓

Analogs

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Popular Name: (2S)-2-benzyl-1-ethyl-piperazine (2S)-2-benzyl-1-ethyl-piperazine

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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 4.81 -36.77 2 2 1 20 205.325 3 ↓
Hi High (pH 8-9.5) 1.81 3.45 -2.45 1 2 0 15 204.317 3 ↓

Analogs

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Popular Name: (2R)-2-benzyl-1-ethyl-piperazine (2R)-2-benzyl-1-ethyl-piperazine

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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 4.84 -36.62 2 2 1 20 205.325 3 ↓
Hi High (pH 8-9.5) 1.81 3.46 -1.88 1 2 0 15 204.317 3 ↓

Analogs

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Popular Name: 1-[(3R)-3-benzylpiperazin-1-yl]ethanone 1-[(3R)-3-benzylpiperazin-1-yl]e…

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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 5.73 -47.19 2 3 1 37 219.308 2 ↓
Mid Mid (pH 6-8) 1.14 4.64 -9.28 1 3 0 32 218.3 2 ↓

Analogs

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Popular Name: 1-[(3S)-3-benzylpiperazin-1-yl]ethanone 1-[(3S)-3-benzylpiperazin-1-yl]e…

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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 5.73 -47.35 2 3 1 37 219.308 2 ↓
Mid Mid (pH 6-8) 1.14 4.49 -8.65 1 3 0 32 218.3 2 ↓

Analogs

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Popular Name: (2S,5S)-2-benzyl-1-ethyl-5-methyl-piperazine (2S,5S)-2-benzyl-1-ethyl-5-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) 2.49 5.76 -35.28 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.49 4.48 -2.12 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (2S,5R)-2-benzyl-1-ethyl-5-methyl-piperazine (2S,5R)-2-benzyl-1-ethyl-5-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) 2.49 5.48 -34.45 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.49 4.19 -2.32 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (2R)-2-benzyl-1,5,5-trimethyl-piperazine (2R)-2-benzyl-1,5,5-trimethyl-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) 2.59 5.58 -32.94 2 2 1 20 219.352 2 ↓
Hi High (pH 8-9.5) 2.59 4.37 -1.74 1 2 0 15 218.344 2 ↓

Analogs

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Popular Name: (2S)-2-benzyl-1,5,5-trimethyl-piperazine (2S)-2-benzyl-1,5,5-trimethyl-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) 2.59 5.58 -32.84 2 2 1 20 219.352 2 ↓
Hi High (pH 8-9.5) 2.59 4.36 -2.25 1 2 0 15 218.344 2 ↓

Parameters Provided:

ring.id = 26625
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 = 26625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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