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Analogs

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Popular Name: (2S)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (2S)-2-[5-(trifluoromethyl)-1H-i…

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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) 1.82 3.85 -39.77 3 3 1 45 220.218 2 ↓
Hi High (pH 8-9.5) 1.82 2.77 -6.92 2 3 0 41 219.21 2 ↓
Hi High (pH 8-9.5) 1.82 3.23 -28.9 2 3 0 44 219.21 2 ↓

Analogs

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Popular Name: (2R)-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (2R)-2-[5-(trifluoromethyl)-1H-i…

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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) 1.82 3.85 -39.77 3 3 1 45 220.218 2 ↓
Hi High (pH 8-9.5) 1.82 2.41 -6.99 2 3 0 41 219.21 2 ↓
Hi High (pH 8-9.5) 1.82 3.23 -28.9 2 3 0 44 219.21 2 ↓

Analogs

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Popular Name: (2S)-2-(4,5-dimethyl-1H-imidazol-2-yl)piperidine (2S)-2-(4,5-dimethyl-1H-imidazol…

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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) 1.13 4.44 -98.63 4 3 2 47 181.283 1 ↓
Hi High (pH 8-9.5) 1.13 3.14 -24.17 3 3 1 42 180.275 1 ↓
Hi High (pH 8-9.5) 1.13 2.92 -5.95 2 3 0 41 179.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,5-dimethyl-1H-imidazol-2-yl)piperidine (2R)-2-(4,5-dimethyl-1H-imidazol…

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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) 1.13 4.44 -98.63 4 3 2 47 181.283 1 ↓
Hi High (pH 8-9.5) 1.13 3.23 -24.69 3 3 1 42 180.275 1 ↓
Hi High (pH 8-9.5) 1.13 2.57 -5.57 2 3 0 41 179.267 1 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-5-propyl-1H-imidazol-2-yl)piperidine (2S)-2-(4-ethyl-5-propyl-1H-imid…

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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 6.26 -34.03 3 3 1 45 222.356 4 ↓
Hi High (pH 8-9.5) 2.77 5.39 -23.99 3 3 1 42 222.356 4 ↓
Hi High (pH 8-9.5) 2.77 5.17 -5.15 2 3 0 41 221.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethyl-5-propyl-1H-imidazol-2-yl)piperidine (2R)-2-(4-ethyl-5-propyl-1H-imid…

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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 6.25 -33.97 3 3 1 45 222.356 4 ↓
Hi High (pH 8-9.5) 2.77 5.42 -24.73 3 3 1 42 222.356 4 ↓
Hi High (pH 8-9.5) 2.77 4.83 -4.72 2 3 0 41 221.348 4 ↓

Analogs

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Popular Name: (2S)-2-(5-tert-butyl-1H-imidazol-2-yl)piperidine (2S)-2-(5-tert-butyl-1H-imidazol…

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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) 2.63 5.38 -34.23 3 3 1 45 208.329 2 ↓
Hi High (pH 8-9.5) 2.63 4.42 -24.86 3 3 1 42 208.329 2 ↓
Hi High (pH 8-9.5) 2.63 4.32 -5.2 2 3 0 41 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-tert-butyl-1H-imidazol-2-yl)piperidine (2R)-2-(5-tert-butyl-1H-imidazol…

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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) 2.63 5.37 -34.21 3 3 1 45 208.329 2 ↓
Hi High (pH 8-9.5) 2.63 4.45 -26.01 3 3 1 42 208.329 2 ↓
Hi High (pH 8-9.5) 2.63 3.96 -4.82 2 3 0 41 207.321 2 ↓

Analogs

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Popular Name: (2S)-2-(5-isopropyl-1H-imidazol-2-yl)piperidine (2S)-2-(5-isopropyl-1H-imidazol-…

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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 4.73 -34.35 3 3 1 45 194.302 2 ↓
Hi High (pH 8-9.5) 1.96 3.65 -5.56 2 3 0 41 193.294 2 ↓
Hi High (pH 8-9.5) 1.96 3.91 -25.1 3 3 1 42 194.302 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-isopropyl-1H-imidazol-2-yl)piperidine (2R)-2-(5-isopropyl-1H-imidazol-…

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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 4.72 -34.32 3 3 1 45 194.302 2 ↓
Hi High (pH 8-9.5) 1.96 3.29 -5.16 2 3 0 41 193.294 2 ↓
Hi High (pH 8-9.5) 1.96 3.94 -26.16 3 3 1 42 194.302 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(1-ethylimidazol-2-yl)-4-methyl-piperidine (2S,4R)-2-(1-ethylimidazol-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) 1.37 5.81 -35.66 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 5.01 -25.21 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 4.51 -6.8 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(1-ethylimidazol-2-yl)-4-methyl-piperidine (2R,4R)-2-(1-ethylimidazol-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) 1.37 5.67 -34.09 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 5 -25.96 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 4.42 -5.91 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(1-ethylimidazol-2-yl)-4-methyl-piperidine (2S,4S)-2-(1-ethylimidazol-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) 1.37 5.59 -34.43 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 4.79 -25.14 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 4.28 -6.86 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(1-ethylimidazol-2-yl)-4-methyl-piperidine (2R,4S)-2-(1-ethylimidazol-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) 1.37 5.88 -35.23 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 5.22 -26.02 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.37 4.65 -5.89 1 3 0 30 193.294 2 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-(1-propylimidazol-2-yl)piperidine (2S,4R)-4-methyl-2-(1-propylimid…

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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 6.57 -35.56 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.77 -25.3 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.26 -6.42 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-(1-propylimidazol-2-yl)piperidine (2R,4R)-4-methyl-2-(1-propylimid…

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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 6.41 -33.96 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.75 -26.03 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.17 -5.54 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-(1-propylimidazol-2-yl)piperidine (2S,4S)-4-methyl-2-(1-propylimid…

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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 6.35 -34.35 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.55 -25.18 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.04 -6.38 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-(1-propylimidazol-2-yl)piperidine (2R,4S)-4-methyl-2-(1-propylimid…

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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 6.63 -35.16 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.98 -26.06 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 1.87 5.39 -5.5 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-(1-methylimidazol-2-yl)piperidine (2S,4R)-4-methyl-2-(1-methylimid…

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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) 0.99 4.97 -36.06 2 3 1 34 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 4.33 -26.51 2 3 1 31 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 3.74 -6.27 1 3 0 30 179.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-(1-methylimidazol-2-yl)piperidine (2S,4S)-4-methyl-2-(1-methylimid…

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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) 0.99 4.75 -34.84 2 3 1 34 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 4.1 -26.49 2 3 1 31 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 3.52 -6.25 1 3 0 30 179.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-(1-methylimidazol-2-yl)piperidine (2R,4R)-4-methyl-2-(1-methylimid…

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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) 0.99 4.76 -34.63 2 3 1 34 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 5.13 -25.89 2 3 1 31 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 3.45 -7.22 1 3 0 30 179.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-(1-methylimidazol-2-yl)piperidine (2R,4S)-4-methyl-2-(1-methylimid…

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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) 0.99 4.97 -35.78 2 3 1 34 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 5.36 -26.06 2 3 1 31 180.275 1 ↓
Hi High (pH 8-9.5) 0.99 3.67 -7.26 1 3 0 30 179.267 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(1-ethylimidazol-2-yl)piperidine (2S,4R)-4-ethyl-2-(1-ethylimidaz…

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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) 2.05 6.46 -36.02 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 5.77 -26.07 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 5.24 -5.73 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(1-ethylimidazol-2-yl)piperidine (2S,4S)-4-ethyl-2-(1-ethylimidaz…

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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) 2.05 6.21 -35.02 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 5.51 -26.12 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 4.99 -5.69 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(1-ethylimidazol-2-yl)piperidine (2R,4R)-4-ethyl-2-(1-ethylimidaz…

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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) 2.05 6.28 -34.65 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 6.49 -25.84 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 4.98 -6.68 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(1-ethylimidazol-2-yl)piperidine (2R,4S)-4-ethyl-2-(1-ethylimidaz…

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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) 2.05 6.54 -35.67 2 3 1 34 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 6.76 -25.87 2 3 1 31 208.329 3 ↓
Hi High (pH 8-9.5) 2.05 5.24 -6.7 1 3 0 30 207.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(1-propylimidazol-2-yl)piperidine (2S,4R)-4-ethyl-2-(1-propylimida…

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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) 2.55 7.22 -35.98 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 6.44 -25.46 2 3 1 31 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 5.93 -6.28 1 3 0 30 221.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(1-propylimidazol-2-yl)piperidine (2R,4R)-4-ethyl-2-(1-propylimida…

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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) 2.55 7.03 -34.6 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 6.38 -26.31 2 3 1 31 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 5.8 -5.4 1 3 0 30 221.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(1-propylimidazol-2-yl)piperidine (2S,4S)-4-ethyl-2-(1-propylimida…

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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) 2.55 6.97 -34.94 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 6.18 -25.42 2 3 1 31 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 5.67 -6.33 1 3 0 30 221.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(1-propylimidazol-2-yl)piperidine (2R,4S)-4-ethyl-2-(1-propylimida…

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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) 2.55 7.29 -35.59 2 3 1 34 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 6.65 -26.3 2 3 1 31 222.356 4 ↓
Hi High (pH 8-9.5) 2.55 6.06 -5.42 1 3 0 30 221.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(1-methylimidazol-2-yl)piperidine (2S,4R)-4-ethyl-2-(1-methylimida…

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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) 1.68 5.63 -36.44 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.99 -26.7 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.4 -6.14 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(1-methylimidazol-2-yl)piperidine (2S,4S)-4-ethyl-2-(1-methylimida…

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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) 1.68 5.37 -35.4 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.73 -26.8 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.15 -6.09 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(1-methylimidazol-2-yl)piperidine (2R,4R)-4-ethyl-2-(1-methylimida…

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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) 1.68 5.38 -35.29 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 5.76 -26.13 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.08 -7.09 1 3 0 30 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(1-methylimidazol-2-yl)piperidine (2R,4S)-4-ethyl-2-(1-methylimida…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.63 -36.25 2 3 1 34 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 6.03 -26.17 2 3 1 31 194.302 2 ↓
Hi High (pH 8-9.5) 1.68 4.34 -7.06 1 3 0 30 193.294 2 ↓

Parameters Provided:

ring.id = 121183
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 = 121183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=121183&filter.purchasability=annotated

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