UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(1R)-1-methylpropyl]piperazin-1-yl]-[(2S)-2-piperidyl]methanone [4-[(1R)-1-methylpropyl]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) 1.44 4.36 -35.82 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.44 3.09 -6.84 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.44 6.16 -91.61 3 4 2 41 255.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(1S)-1-methylpropyl]piperazin-1-yl]-[(2S)-2-piperidyl]methanone [4-[(1S)-1-methylpropyl]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) 1.44 4.36 -36.08 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.44 3.11 -6.91 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.44 6.15 -91.19 3 4 2 41 255.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(1R)-1-methylpropyl]piperazin-1-yl]-[(2R)-2-piperidyl]methanone [4-[(1R)-1-methylpropyl]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) 1.44 4.43 -35.9 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.44 3.06 -6.23 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.44 6.14 -91.62 3 4 2 41 255.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(1S)-1-methylpropyl]piperazin-1-yl]-[(2R)-2-piperidyl]methanone [4-[(1S)-1-methylpropyl]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) 1.44 4.34 -36.1 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.44 3.08 -6.3 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.44 6.15 -92.49 3 4 2 41 255.406 3 ↓

Analogs

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Popular Name: [(2S,6S)-6-methyl-2-piperidyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [(2S,6S)-6-methyl-2-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) 1.77 5.06 -33.93 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.77 3.84 -6.66 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.77 6.84 -90.84 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-6-methyl-2-piperidyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [(2S,6S)-6-methyl-2-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) 1.77 5.04 -34.21 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.77 3.86 -6.84 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.77 6.83 -90.38 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-6-methyl-2-piperidyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [(2R,6S)-6-methyl-2-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) 1.77 4.49 -36.77 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.77 3.44 -5.4 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.77 6.35 -91.72 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-6-methyl-2-piperidyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [(2R,6S)-6-methyl-2-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) 1.77 4.57 -36.83 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.77 3.5 -5.35 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.77 6.37 -91.15 3 4 2 41 269.433 3 ↓

Analogs

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Popular Name: [(2S,3R)-3-methyl-2-piperidyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [(2S,3R)-3-methyl-2-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) 1.68 4.61 -40.32 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.68 3.37 -5.66 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.68 6.5 -98.79 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-3-methyl-2-piperidyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [(2S,3R)-3-methyl-2-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) 1.68 4.68 -40.4 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.68 3.44 -5.63 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.68 6.49 -97.95 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-3-methyl-2-piperidyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [(2R,3R)-3-methyl-2-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) 1.68 4.68 -36.63 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.68 3.41 -6.13 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.68 6.47 -92.22 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-3-methyl-2-piperidyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [(2R,3R)-3-methyl-2-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) 1.68 4.81 -36.43 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.68 3.54 -6.22 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.68 6.64 -94.21 3 4 2 41 269.433 3 ↓

Analogs

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Popular Name: (4-isobutylpiperazin-1-yl)-[(2R,6R)-6-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2R,…

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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 5.37 -34.3 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.69 4.12 -6.75 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.69 7.24 -92.83 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2R,6S)-6-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2R,…

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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 4.9 -36.98 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.69 3.74 -6.91 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.69 6.81 -94.02 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2S,6R)-6-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2S,…

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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 4.84 -36.91 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.69 3.72 -5.6 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.69 6.76 -95.32 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2S,6S)-6-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2S,…

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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 5.34 -34.59 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.69 4.09 -6.09 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.69 7.22 -92.03 3 4 2 41 269.433 3 ↓

Analogs

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Popular Name: (4-isobutylpiperazin-1-yl)-[(2S,3R)-3-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2S,…

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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) 1.60 4.93 -40.13 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.60 3.5 -5.11 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.60 6.88 -100.74 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2S,3S)-3-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2S,…

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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) 1.60 5.04 -36.6 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.60 3.78 -6.37 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.60 6.98 -95.84 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2R,3R)-3-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2R,…

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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) 1.60 5.36 -36.43 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.60 4.1 -7.05 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.60 7.22 -95.76 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2R,3S)-3-methyl-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2R,…

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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) 1.60 4.9 -40.55 2 4 1 40 268.425 3 ↓
Hi High (pH 8-9.5) 1.60 3.75 -5.71 1 4 0 36 267.417 3 ↓
Mid Mid (pH 6-8) 1.60 6.86 -101.29 3 4 2 41 269.433 3 ↓

Analogs

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Popular Name: 1-[4-[(2S)-1-ethylpiperidine-2-carbonyl]piperazin-1-yl]propan-1-one 1-[4-[(2S)-1-ethylpiperidine-2-c…

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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 7.05 -38.27 1 5 1 45 282.408 3 ↓
Hi High (pH 8-9.5) 1.06 4.97 -11.08 0 5 0 44 281.4 3 ↓

Analogs

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Popular Name: 1-[4-[(2R)-1-ethylpiperidine-2-carbonyl]piperazin-1-yl]propan-1-one 1-[4-[(2R)-1-ethylpiperidine-2-c…

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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 6.97 -38.13 1 5 1 45 282.408 3 ↓
Hi High (pH 8-9.5) 1.06 4.89 -11.05 0 5 0 44 281.4 3 ↓

Analogs

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Popular Name: [(2R)-1-ethyl-2-piperidyl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(2R)-1-ethyl-2-piperidyl]-[4-(2…

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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) 1.03 4.81 -33.23 2 5 1 48 298.451 4 ↓
Hi High (pH 8-9.5) 1.03 2.73 -8.82 1 5 0 47 297.443 4 ↓
Lo Low (pH 4.5-6) 1.03 6.5 -88.81 3 5 2 49 299.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-ethyl-2-piperidyl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(2S)-1-ethyl-2-piperidyl]-[4-(2…

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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) 1.03 4.77 -32.81 2 5 1 48 298.451 4 ↓
Hi High (pH 8-9.5) 1.03 2.68 -8.69 1 5 0 47 297.443 4 ↓
Lo Low (pH 4.5-6) 1.03 6.46 -89.99 3 5 2 49 299.459 4 ↓

Analogs

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Popular Name: (4-tert-butylpiperazin-1-yl)-[(2R,6R)-6-methyl-2-piperidyl]methanone (4-tert-butylpiperazin-1-yl)-[(2…

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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) 1.75 4.42 -34.19 2 4 1 40 268.425 2 ↓
Hi High (pH 8-9.5) 1.75 3.26 -6.88 1 4 0 36 267.417 2 ↓
Mid Mid (pH 6-8) 1.75 6.48 -89.72 3 4 2 41 269.433 2 ↓

Analogs

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Popular Name: (4-tert-butylpiperazin-1-yl)-[(2R,6S)-6-methyl-2-piperidyl]methanone (4-tert-butylpiperazin-1-yl)-[(2…

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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) 1.75 4.02 -36.95 2 4 1 40 268.425 2 ↓
Hi High (pH 8-9.5) 1.75 2.85 -7.03 1 4 0 36 267.417 2 ↓
Mid Mid (pH 6-8) 1.75 6.09 -91.09 3 4 2 41 269.433 2 ↓

Analogs

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Popular Name: (4-tert-butylpiperazin-1-yl)-[(2S,6R)-6-methyl-2-piperidyl]methanone (4-tert-butylpiperazin-1-yl)-[(2…

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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) 1.75 3.91 -36.87 2 4 1 40 268.425 2 ↓
Hi High (pH 8-9.5) 1.75 2.86 -5.45 1 4 0 36 267.417 2 ↓
Mid Mid (pH 6-8) 1.75 5.97 -90.31 3 4 2 41 269.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-tert-butylpiperazin-1-yl)-[(2S,6S)-6-methyl-2-piperidyl]methanone (4-tert-butylpiperazin-1-yl)-[(2…

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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) 1.75 4.41 -34.32 2 4 1 40 268.425 2 ↓
Hi High (pH 8-9.5) 1.75 3.22 -6.26 1 4 0 36 267.417 2 ↓
Mid Mid (pH 6-8) 1.75 6.47 -89.18 3 4 2 41 269.433 2 ↓

Analogs

45315098
45315098
45315101
45315101

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Popular Name: N-ethyl-4-[(2S)-piperidine-2-carbonyl]piperazine-1-carboxamide N-ethyl-4-[(2S)-piperidine-2-car…

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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) 0.81 3.21 -43.7 3 6 1 69 269.369 2 ↓
Hi High (pH 8-9.5) 0.81 2 -11.79 2 6 0 65 268.361 2 ↓

Analogs

45315098
45315098
45315101
45315101

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[(2R)-piperidine-2-carbonyl]piperazine-1-carboxamide N-ethyl-4-[(2R)-piperidine-2-car…

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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) 0.81 3.19 -47.63 3 6 1 69 269.369 2 ↓
Hi High (pH 8-9.5) 0.81 1.96 -11.14 2 6 0 65 268.361 2 ↓

Analogs

35609647
35609647
35609648
35609648
36576963
36576963

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-1-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]ethanone 2-methoxy-1-[4-[(2S)-piperidine-…

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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) -0.46 3.66 -46.26 2 6 1 66 270.353 3 ↓
Hi High (pH 8-9.5) -0.46 2.42 -14.09 1 6 0 62 269.345 3 ↓

Analogs

35609647
35609647
35609648
35609648
36576963
36576963

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-1-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]ethanone 2-methoxy-1-[4-[(2R)-piperidine-…

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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) -0.46 3.65 -51.96 2 6 1 66 270.353 3 ↓
Hi High (pH 8-9.5) -0.46 2.38 -13.42 1 6 0 62 269.345 3 ↓

Analogs

42463044
42463044
42463045
42463045
1610888
1610888
17175352
17175352

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]butan-1-one 3-methyl-1-[4-[(2S)-piperidine-2…

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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) 1.21 5.64 -42.2 2 5 1 57 282.408 3 ↓
Hi High (pH 8-9.5) 1.21 4.4 -10.65 1 5 0 53 281.4 3 ↓

Analogs

42463044
42463044
42463045
42463045
1610888
1610888
17175352
17175352

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]butan-1-one 3-methyl-1-[4-[(2R)-piperidine-2…

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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) 1.21 5.62 -47.58 2 5 1 57 282.408 3 ↓
Hi High (pH 8-9.5) 1.21 4.35 -9.89 1 5 0 53 281.4 3 ↓

Analogs

19409614
19409614
35728243
35728243
19480943
19480943

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-1-[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-[(2S)-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) -0.41 4.95 -86.42 3 6 2 62 284.404 3 ↓
Hi High (pH 8-9.5) -0.41 3.71 -44.62 2 6 1 57 283.396 3 ↓
Hi High (pH 8-9.5) -0.41 2.55 -43.29 2 6 1 60 283.396 3 ↓

Analogs

19409614
19409614
35728243
35728243
19480943
19480943

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-1-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-[(2R)-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) -0.41 4.93 -95.1 3 6 2 62 284.404 3 ↓
Hi High (pH 8-9.5) -0.41 3.67 -43.73 2 6 1 57 283.396 3 ↓
Hi High (pH 8-9.5) -0.41 2.54 -48.48 2 6 1 60 283.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-[(2S)-piperidine-2-carbonyl]piperazine-1-carboxamide N,N-diethyl-4-[(2S)-piperidine-2…

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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 5.37 -43.23 2 6 1 60 297.423 3 ↓
Hi High (pH 8-9.5) 0.88 4.35 -11.72 1 6 0 56 296.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-[(2R)-piperidine-2-carbonyl]piperazine-1-carboxamide N,N-diethyl-4-[(2R)-piperidine-2…

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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 5.4 -48.8 2 6 1 60 297.423 3 ↓
Hi High (pH 8-9.5) 0.88 4.31 -11.1 1 6 0 56 296.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[(2S)-piperidine-2-carbonyl]piperazine-1-carboxamide N,N-dimethyl-4-[(2S)-piperidine-…

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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) -0.26 3.78 -44.11 2 6 1 60 269.369 1 ↓
Hi High (pH 8-9.5) -0.26 2.6 -12.44 1 6 0 56 268.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[(2R)-piperidine-2-carbonyl]piperazine-1-carboxamide N,N-dimethyl-4-[(2R)-piperidine-…

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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) -0.26 3.77 -49.37 2 6 1 60 269.369 1 ↓
Hi High (pH 8-9.5) -0.26 2.56 -11.8 1 6 0 56 268.361 1 ↓

Analogs

19677418
19677418
19677420
19677420

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-piperidyl]-(4-propylsulfonylpiperazin-1-yl)methanone [(2S)-2-piperidyl]-(4-propylsulf…

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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) 0.49 2.77 -47.44 2 6 1 74 304.436 4 ↓
Hi High (pH 8-9.5) 0.49 1.53 -15.33 1 6 0 70 303.428 4 ↓

Analogs

19677418
19677418
19677420
19677420

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-(4-propylsulfonylpiperazin-1-yl)methanone [(2R)-2-piperidyl]-(4-propylsulf…

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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) 0.49 2.75 -47.18 2 6 1 74 304.436 4 ↓
Hi High (pH 8-9.5) 0.49 1.49 -14.4 1 6 0 70 303.428 4 ↓

Analogs

42463044
42463044
42463045
42463045
19480941
19480941
19480943
19480943
19410483
19410483

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2S)-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2S)…

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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 4.7 -35.99 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.36 3.38 -6.87 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.36 6.54 -93.87 3 4 2 41 255.406 3 ↓

Analogs

42463044
42463044
42463045
42463045
19480941
19480941
19480943
19480943
19410483
19410483

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-[(2R)-2-piperidyl]methanone (4-isobutylpiperazin-1-yl)-[(2R)…

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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 4.73 -35.94 2 4 1 40 254.398 3 ↓
Hi High (pH 8-9.5) 1.36 3.35 -6.29 1 4 0 36 253.39 3 ↓
Mid Mid (pH 6-8) 1.36 6.52 -95.25 3 4 2 41 255.406 3 ↓

Analogs

19409614
19409614
19409616
19409616

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-piperidyl]-(4-prop-2-ynylpiperazin-1-yl)methanone [(2S)-2-piperidyl]-(4-prop-2-yny…

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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 3.41 -37.35 2 4 1 40 236.339 2 ↓
Hi High (pH 8-9.5) 0.40 2.16 -9.05 1 4 0 36 235.331 2 ↓
Lo Low (pH 4.5-6) 0.40 5.65 -93.58 3 4 2 41 237.347 2 ↓

Analogs

19409614
19409614
19409616
19409616

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-(4-prop-2-ynylpiperazin-1-yl)methanone [(2R)-2-piperidyl]-(4-prop-2-yny…

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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 3.39 -39.21 2 4 1 40 236.339 2 ↓
Hi High (pH 8-9.5) 0.40 2.13 -8.36 1 4 0 36 235.331 2 ↓
Lo Low (pH 4.5-6) 0.40 5.63 -97.39 3 4 2 41 237.347 2 ↓

Analogs

42463044
42463044
42463045
42463045
17175352
17175352
1610888
1610888

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopentylpiperazin-1-yl)-[(2S)-2-piperidyl]methanone (4-isopentylpiperazin-1-yl)-[(2S…

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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 4.94 -36.3 2 4 1 40 268.425 4 ↓
Hi High (pH 8-9.5) 1.89 3.69 -7.11 1 4 0 36 267.417 4 ↓
Mid Mid (pH 6-8) 1.89 7.15 -95.53 3 4 2 41 269.433 4 ↓

Analogs

42463044
42463044
42463045
42463045
17175352
17175352
1610888
1610888

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopentylpiperazin-1-yl)-[(2R)-2-piperidyl]methanone (4-isopentylpiperazin-1-yl)-[(2R…

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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 4.9 -36.38 2 4 1 40 268.425 4 ↓
Hi High (pH 8-9.5) 1.89 3.66 -6.55 1 4 0 36 267.417 4 ↓
Mid Mid (pH 6-8) 1.89 7.13 -96.94 3 4 2 41 269.433 4 ↓

Analogs

35609647
35609647
35609648
35609648

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) 0.10 3.09 -38.93 2 6 1 66 270.353 4 ↓
Hi High (pH 8-9.5) 0.10 1.84 -12.47 1 6 0 62 269.345 4 ↓
Lo Low (pH 4.5-6) 0.10 5.22 -96.12 3 6 2 68 271.361 4 ↓

Analogs

35609647
35609647
35609648
35609648

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) 0.10 3.07 -43.06 2 6 1 66 270.353 4 ↓
Hi High (pH 8-9.5) 0.10 1.81 -11.72 1 6 0 62 269.345 4 ↓
Lo Low (pH 4.5-6) 0.10 5.19 -102.24 3 6 2 68 271.361 4 ↓

Parameters Provided:

ring.id = 184448
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 = 184448 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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