UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-Piperazin-1-yl-piperidine-1-carboxylic acid tert-butyl ester 3-Piperazin-1-yl-piperidine-1-ca…

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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 3.76 -41.3 2 5 1 49 270.397 3 ↓
Hi High (pH 8-9.5) 1.09 2.41 -6.1 1 5 0 45 269.389 3 ↓

Analogs

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Popular Name: 3-Piperazin-1-yl-piperidine-1-carboxylic acid tert-butyl ester 3-Piperazin-1-yl-piperidine-1-ca…

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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 3.63 -41.32 2 5 1 49 270.397 3 ↓
Hi High (pH 8-9.5) 1.09 2.26 -6.2 1 5 0 45 269.389 3 ↓

Analogs

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Popular Name: 1-[(3R,6S)-6-methyl-3-piperidyl]-4-propyl-piperazine 1-[(3R,6S)-6-methyl-3-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) 1.62 4.52 -85.73 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.62 3.47 -32.11 2 3 1 20 226.388 3 ↓
Hi High (pH 8-9.5) 1.62 2.26 -37.01 2 3 1 23 226.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6S)-6-methyl-3-piperidyl]-4-propyl-piperazine 1-[(3S,6S)-6-methyl-3-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) 1.62 4.85 -85.75 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.62 2.58 -36.14 2 3 1 23 226.388 3 ↓
Hi High (pH 8-9.5) 1.62 3.73 -32.25 2 3 1 20 226.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6R)-6-methyl-3-piperidyl]-4-propyl-piperazine 1-[(3R,6R)-6-methyl-3-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) 1.62 4.81 -85.93 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.62 1.48 -1.39 1 3 0 19 225.38 3 ↓
Hi High (pH 8-9.5) 1.62 3.74 -32.22 2 3 1 20 226.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6R)-6-methyl-3-piperidyl]-4-propyl-piperazine 1-[(3S,6R)-6-methyl-3-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) 1.62 4.56 -85.58 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.62 1.21 -1.04 1 3 0 19 225.38 3 ↓
Hi High (pH 8-9.5) 1.62 3.47 -32.29 2 3 1 20 226.388 3 ↓

Analogs

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Popular Name: 1-ethyl-4-[(3R,6S)-6-methyl-3-piperidyl]piperazine 1-ethyl-4-[(3R,6S)-6-methyl-3-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) 1.12 3.78 -84.52 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.12 1.51 -37.11 2 3 1 23 212.361 2 ↓
Hi High (pH 8-9.5) 1.12 0.46 -1.48 1 3 0 19 211.353 2 ↓

Analogs

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Popular Name: 1-ethyl-4-[(3S,6S)-6-methyl-3-piperidyl]piperazine 1-ethyl-4-[(3S,6S)-6-methyl-3-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) 1.12 4.26 -85.27 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.12 1.99 -36.07 2 3 1 23 212.361 2 ↓
Hi High (pH 8-9.5) 1.12 0.51 -1.16 1 3 0 19 211.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(3R,6R)-6-methyl-3-piperidyl]piperazine 1-ethyl-4-[(3R,6R)-6-methyl-3-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) 1.12 4.07 -84.72 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.12 1.78 -36.26 2 3 1 23 212.361 2 ↓
Hi High (pH 8-9.5) 1.12 2.99 -31.6 2 3 1 20 212.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(3S,6R)-6-methyl-3-piperidyl]piperazine 1-ethyl-4-[(3S,6R)-6-methyl-3-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) 1.12 3.98 -85.57 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.12 2.52 -31.7 2 3 1 20 212.361 2 ↓
Hi High (pH 8-9.5) 1.12 1.71 -36.94 2 3 1 23 212.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3S,6R)-6-methyl-3-piperidyl]piperazin-1-yl]ethanone 1-[4-[(3S,6R)-6-methyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 2.07 -44.86 2 4 1 40 226.344 1 ↓
Hi High (pH 8-9.5) 0.10 0.83 -7.72 1 4 0 36 225.336 1 ↓
Lo Low (pH 4.5-6) 0.10 3.19 -42.84 2 4 1 37 226.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3S,6S)-6-methyl-3-piperidyl]piperazin-1-yl]ethanone 1-[4-[(3S,6S)-6-methyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 2.36 -43.9 2 4 1 40 226.344 1 ↓
Hi High (pH 8-9.5) 0.10 1.1 -7.75 1 4 0 36 225.336 1 ↓
Lo Low (pH 4.5-6) 0.10 3.47 -42.65 2 4 1 37 226.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R,6R)-6-methyl-3-piperidyl]piperazin-1-yl]ethanone 1-[4-[(3R,6R)-6-methyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 2.59 -46.32 2 4 1 40 226.344 1 ↓
Hi High (pH 8-9.5) 0.10 1.3 -7.87 1 4 0 36 225.336 1 ↓
Lo Low (pH 4.5-6) 0.10 3.47 -41.91 2 4 1 37 226.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R,6S)-6-methyl-3-piperidyl]piperazin-1-yl]ethanone 1-[4-[(3R,6S)-6-methyl-3-piperid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 2.3 -46.94 2 4 1 40 226.344 1 ↓
Hi High (pH 8-9.5) 0.10 1.04 -7.84 1 4 0 36 225.336 1 ↓
Lo Low (pH 4.5-6) 0.10 3.19 -41.87 2 4 1 37 226.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(3S,6R)-6-methyl-3-piperidyl]piperazine 1-methyl-4-[(3S,6R)-6-methyl-3-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) 0.74 3.08 -88.76 3 3 2 24 199.342 1 ↓
Hi High (pH 8-9.5) 0.74 0.72 -36.82 2 3 1 23 198.334 1 ↓
Hi High (pH 8-9.5) 0.74 1.84 -32.9 2 3 1 20 198.334 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(3S,6S)-6-methyl-3-piperidyl]piperazine 1-methyl-4-[(3S,6S)-6-methyl-3-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) 0.74 3.37 -88.87 3 3 2 24 199.342 1 ↓
Hi High (pH 8-9.5) 0.74 2.1 -32.64 2 3 1 20 198.334 1 ↓
Hi High (pH 8-9.5) 0.74 1 -35.89 2 3 1 23 198.334 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(3R,6R)-6-methyl-3-piperidyl]piperazine 1-methyl-4-[(3R,6R)-6-methyl-3-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) 0.74 3.59 -85.21 3 3 2 24 199.342 1 ↓
Hi High (pH 8-9.5) 0.74 -0.05 -1.69 1 3 0 19 197.326 1 ↓
Hi High (pH 8-9.5) 0.74 1.23 -36.2 2 3 1 23 198.334 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(3R,6S)-6-methyl-3-piperidyl]piperazine 1-methyl-4-[(3R,6S)-6-methyl-3-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) 0.74 3.3 -85.55 3 3 2 24 199.342 1 ↓
Hi High (pH 8-9.5) 0.74 2.05 -32.64 2 3 1 20 198.334 1 ↓
Hi High (pH 8-9.5) 0.74 0.94 -37.02 2 3 1 23 198.334 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[(3S,6R)-6-methyl-3-piperidyl]piperazine 1-isopropyl-4-[(3S,6R)-6-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) 1.41 4.27 -87.55 3 3 2 24 227.396 2 ↓
Hi High (pH 8-9.5) 1.41 0.82 -1.1 1 3 0 19 225.38 2 ↓
Hi High (pH 8-9.5) 1.41 2.06 -36.64 2 3 1 23 226.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[(3S,6S)-6-methyl-3-piperidyl]piperazine 1-isopropyl-4-[(3S,6S)-6-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) 1.41 4.56 -87.62 3 3 2 24 227.396 2 ↓
Hi High (pH 8-9.5) 1.41 2.35 -35.73 2 3 1 23 226.388 2 ↓
Hi High (pH 8-9.5) 1.41 1.08 -1.07 1 3 0 19 225.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[(3R,6R)-6-methyl-3-piperidyl]piperazine 1-isopropyl-4-[(3R,6R)-6-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) 1.41 4.78 -84.27 3 3 2 24 227.396 2 ↓
Hi High (pH 8-9.5) 1.41 2.57 -35.83 2 3 1 23 226.388 2 ↓
Hi High (pH 8-9.5) 1.41 3.51 -30.09 2 3 1 20 226.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[(3R,6S)-6-methyl-3-piperidyl]piperazine 1-isopropyl-4-[(3R,6S)-6-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) 1.41 4.5 -84.52 3 3 2 24 227.396 2 ↓
Hi High (pH 8-9.5) 1.41 2.29 -36.7 2 3 1 23 226.388 2 ↓
Hi High (pH 8-9.5) 1.41 3.24 -29.99 2 3 1 20 226.388 2 ↓

Analogs

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Popular Name: 1-tert-butyl-4-[(3S,6R)-6-methyl-3-piperidyl]piperazine 1-tert-butyl-4-[(3S,6R)-6-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 4.72 -84.05 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.92 2.59 -36.33 2 3 1 23 240.415 2 ↓
Hi High (pH 8-9.5) 1.92 3.46 -29.08 2 3 1 20 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[(3S,6S)-6-methyl-3-piperidyl]piperazine 1-tert-butyl-4-[(3S,6S)-6-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 5 -83.79 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.92 2.88 -35.53 2 3 1 23 240.415 2 ↓
Hi High (pH 8-9.5) 1.92 3.72 -29.03 2 3 1 20 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[(3R,6R)-6-methyl-3-piperidyl]piperazine 1-tert-butyl-4-[(3R,6R)-6-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 5 -83.84 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.92 2.87 -35.54 2 3 1 23 240.415 2 ↓
Hi High (pH 8-9.5) 1.92 1.6 -1.32 1 3 0 19 239.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[(3R,6S)-6-methyl-3-piperidyl]piperazine 1-tert-butyl-4-[(3R,6S)-6-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 4.72 -84.05 3 3 2 24 241.423 2 ↓
Hi High (pH 8-9.5) 1.92 2.59 -36.36 2 3 1 23 240.415 2 ↓
Hi High (pH 8-9.5) 1.92 3.46 -28.78 2 3 1 20 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6S)-6-methyl-3-piperidyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(3R,6S)-6-methyl-3-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) 1.95 5.07 -85.22 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.95 3.17 -36.26 2 3 1 23 240.415 3 ↓
Hi High (pH 8-9.5) 1.95 1.71 -0.65 1 3 0 19 239.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6S)-6-methyl-3-piperidyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(3R,6S)-6-methyl-3-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) 1.95 4.88 -84.3 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.95 1.94 -1.02 1 3 0 19 239.407 3 ↓
Hi High (pH 8-9.5) 1.95 3.83 -29.91 2 3 1 20 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6S)-6-methyl-3-piperidyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(3S,6S)-6-methyl-3-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) 1.95 5.36 -84.72 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.95 3.43 -35.48 2 3 1 23 240.415 3 ↓
Hi High (pH 8-9.5) 1.95 1.94 -0.69 1 3 0 19 239.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6S)-6-methyl-3-piperidyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(3S,6S)-6-methyl-3-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) 1.95 5.37 -85 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.95 3.48 -35.4 2 3 1 23 240.415 3 ↓
Hi High (pH 8-9.5) 1.95 1.99 -0.66 1 3 0 19 239.407 3 ↓

Analogs

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Popular Name: 1-isobutyl-4-[(3S,6R)-6-methyl-3-piperidyl]piperazine 1-isobutyl-4-[(3S,6R)-6-methyl-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) 1.86 5.42 -86.77 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.86 3.48 -36.55 2 3 1 23 240.415 3 ↓
Hi High (pH 8-9.5) 1.86 4.17 -31.92 2 3 1 20 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-4-[(3S,6S)-6-methyl-3-piperidyl]piperazine 1-isobutyl-4-[(3S,6S)-6-methyl-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) 1.86 5.71 -86.48 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.86 4.43 -31.92 2 3 1 20 240.415 3 ↓
Hi High (pH 8-9.5) 1.86 3.77 -35.69 2 3 1 23 240.415 3 ↓

Analogs

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Popular Name: 1-isobutyl-4-[(3R,6R)-6-methyl-3-piperidyl]piperazine 1-isobutyl-4-[(3R,6R)-6-methyl-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) 1.86 5.51 -89.97 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.86 2.3 -0.73 1 3 0 19 239.407 3 ↓
Hi High (pH 8-9.5) 1.86 3.56 -35.65 2 3 1 23 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-4-[(3R,6S)-6-methyl-3-piperidyl]piperazine 1-isobutyl-4-[(3R,6S)-6-methyl-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) 1.86 5.42 -86.54 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.86 3.44 -36.52 2 3 1 23 240.415 3 ↓
Hi High (pH 8-9.5) 1.86 4.16 -31.81 2 3 1 20 240.415 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[(3S,6R)-6-methyl-3-piperidyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(3S,6R)-6-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) 0.77 3 -80.15 3 4 2 28 256.438 4 ↓
Hi High (pH 8-9.5) 0.77 1.73 -33.89 2 4 1 23 255.43 4 ↓
Hi High (pH 8-9.5) 0.77 0.51 -37.43 2 4 1 26 255.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[(3S,6S)-6-methyl-3-piperidyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(3S,6S)-6-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) 0.77 3.29 -79.61 3 4 2 28 256.438 4 ↓
Hi High (pH 8-9.5) 0.77 2 -33.97 2 4 1 23 255.43 4 ↓
Hi High (pH 8-9.5) 0.77 0.8 -36.69 2 4 1 26 255.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[(3R,6R)-6-methyl-3-piperidyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(3R,6R)-6-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) 0.77 3.08 -80.09 3 4 2 28 256.438 4 ↓
Hi High (pH 8-9.5) 0.77 1.81 -33.94 2 4 1 23 255.43 4 ↓
Hi High (pH 8-9.5) 0.77 0.59 -36.66 2 4 1 26 255.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[(3R,6S)-6-methyl-3-piperidyl]piperazin-1-yl]ethanamine N,N-dimethyl-2-[4-[(3R,6S)-6-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) 0.77 2.99 -80.14 3 4 2 28 256.438 4 ↓
Hi High (pH 8-9.5) 0.77 1.74 -34.17 2 4 1 23 255.43 4 ↓
Hi High (pH 8-9.5) 0.77 0.51 -37.39 2 4 1 26 255.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6R)-6-methyl-3-piperidyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(3S,6R)-6-methyl-3-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) 1.66 2.03 -38.22 2 3 1 23 266.331 3 ↓
Hi High (pH 8-9.5) 1.66 0.79 -2.85 1 3 0 19 265.323 3 ↓
Lo Low (pH 4.5-6) 1.66 4.46 -110.19 3 3 2 24 267.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6S)-6-methyl-3-piperidyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(3S,6S)-6-methyl-3-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) 1.66 2.32 -37.3 2 3 1 23 266.331 3 ↓
Hi High (pH 8-9.5) 1.66 1.05 -2.8 1 3 0 19 265.323 3 ↓
Lo Low (pH 4.5-6) 1.66 4.74 -110.96 3 3 2 24 267.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6R)-6-methyl-3-piperidyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(3R,6R)-6-methyl-3-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) 1.66 2.54 -38.83 2 3 1 23 266.331 3 ↓
Hi High (pH 8-9.5) 1.66 1.27 -3.24 1 3 0 19 265.323 3 ↓
Lo Low (pH 4.5-6) 1.66 4.74 -112.16 3 3 2 24 267.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6S)-6-methyl-3-piperidyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(3R,6S)-6-methyl-3-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) 1.66 2.26 -39.57 2 3 1 23 266.331 3 ↓
Hi High (pH 8-9.5) 1.66 1 -3.21 1 3 0 19 265.323 3 ↓
Lo Low (pH 4.5-6) 1.66 4.46 -111.46 3 3 2 24 267.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6R)-6-methyl-3-piperidyl]-4-methylsulfonyl-piperazine 1-[(3S,6R)-6-methyl-3-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) 0.11 -0.24 -42.74 2 5 1 57 262.399 2 ↓
Hi High (pH 8-9.5) 0.11 -1.48 -9.44 1 5 0 53 261.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,6S)-6-methyl-3-piperidyl]-4-methylsulfonyl-piperazine 1-[(3S,6S)-6-methyl-3-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) 0.11 0.05 -41.93 2 5 1 57 262.399 2 ↓
Hi High (pH 8-9.5) 0.11 -1.21 -9.43 1 5 0 53 261.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6R)-6-methyl-3-piperidyl]-4-methylsulfonyl-piperazine 1-[(3R,6R)-6-methyl-3-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) 0.11 0.28 -44.94 2 5 1 57 262.399 2 ↓
Hi High (pH 8-9.5) 0.11 -1.01 -9.96 1 5 0 53 261.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,6S)-6-methyl-3-piperidyl]-4-methylsulfonyl-piperazine 1-[(3R,6S)-6-methyl-3-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) 0.11 -0.02 -45.46 2 5 1 57 262.399 2 ↓
Hi High (pH 8-9.5) 0.11 -1.27 -10 1 5 0 53 261.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-methylpropyl]-4-[(3R)-3-piperidyl]piperazine 1-[(1R)-1-methylpropyl]-4-[(3R)-…

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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) 1.27 4.66 -85.69 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.27 2.76 -37.5 2 3 1 23 226.388 3 ↓
Hi High (pH 8-9.5) 1.27 1.22 -0.83 1 3 0 19 225.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[(3R)-3-piperidyl]piperazine 1-[(1S)-1-methylpropyl]-4-[(3R)-…

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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) 1.27 4.47 -85.09 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.27 3.34 -30.13 2 3 1 20 226.388 3 ↓
Hi High (pH 8-9.5) 1.27 2.57 -37.74 2 3 1 23 226.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-methylpropyl]-4-[(3S)-3-piperidyl]piperazine 1-[(1R)-1-methylpropyl]-4-[(3S)-…

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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) 1.27 4.67 -85.46 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.27 3.12 -29.91 2 3 1 20 226.388 3 ↓
Hi High (pH 8-9.5) 1.27 2.73 -37.53 2 3 1 23 226.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[(3S)-3-piperidyl]piperazine 1-[(1S)-1-methylpropyl]-4-[(3S)-…

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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) 1.27 4.67 -85.69 3 3 2 24 227.396 3 ↓
Hi High (pH 8-9.5) 1.27 1.23 -0.83 1 3 0 19 225.38 3 ↓
Hi High (pH 8-9.5) 1.27 2.78 -37.5 2 3 1 23 226.388 3 ↓

Parameters Provided:

ring.id = 74309
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 = 74309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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