UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37831484
37831484
37831485
37831485

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Popular Name: 1-[4-[[(2S)-2-piperidyl]methyl]piperazin-1-yl]ethanone 1-[4-[[(2S)-2-piperidyl]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) 0.28 3.71 -45.19 2 4 1 40 226.344 2 ↓
Mid Mid (pH 6-8) 0.28 5.55 -133.18 3 4 2 41 227.352 2 ↓

Analogs

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Popular Name: 1-[4-[[(2R)-2-piperidyl]methyl]piperazin-1-yl]ethanone 1-[4-[[(2R)-2-piperidyl]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) 0.28 3.63 -45.82 2 4 1 40 226.344 2 ↓
Mid Mid (pH 6-8) 0.28 5.52 -133.78 3 4 2 41 227.352 2 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-methyl-4-[[(2R)-1-methyl-2-piperidyl]methyl]piperazine-1-sulfonamide N-(2-cyanoethyl)-N-methyl-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) 0.00 4.59 -46.68 1 7 1 72 344.505 6 ↓
Hi High (pH 8-9.5) 0.00 2.29 -13.45 0 7 0 71 343.497 6 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-methyl-4-[[(2S)-1-methyl-2-piperidyl]methyl]piperazine-1-sulfonamide N-(2-cyanoethyl)-N-methyl-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) 0.00 4.58 -46.57 1 7 1 72 344.505 6 ↓
Hi High (pH 8-9.5) 0.00 2.3 -13.45 0 7 0 71 343.497 6 ↓

Analogs

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Popular Name: N-butyl-N-methyl-4-[[(2S)-1-methyl-2-piperidyl]methyl]piperazine-1-sulfonamide N-butyl-N-methyl-4-[[(2S)-1-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) 1.98 5.65 -40.19 1 6 1 48 347.549 7 ↓
Hi High (pH 8-9.5) 1.98 3.35 -7.34 0 6 0 47 346.541 7 ↓

Analogs

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Popular Name: N-butyl-N-methyl-4-[[(2R)-1-methyl-2-piperidyl]methyl]piperazine-1-sulfonamide N-butyl-N-methyl-4-[[(2R)-1-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) 1.98 5.76 -43.87 1 6 1 48 347.549 7 ↓
Hi High (pH 8-9.5) 1.98 3.46 -7.69 0 6 0 47 346.541 7 ↓

Analogs

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Popular Name: 1-butylsulfonyl-4-[[(2S)-1-methyl-2-piperidyl]methyl]piperazine 1-butylsulfonyl-4-[[(2S)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 5.41 -40.7 1 5 1 45 318.507 6 ↓
Hi High (pH 8-9.5) 1.97 3.12 -8.88 0 5 0 44 317.499 6 ↓

Analogs

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Popular Name: 1-butylsulfonyl-4-[[(2R)-1-methyl-2-piperidyl]methyl]piperazine 1-butylsulfonyl-4-[[(2R)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 5.39 -44.29 1 5 1 45 318.507 6 ↓
Hi High (pH 8-9.5) 1.97 3.06 -8.44 0 5 0 44 317.499 6 ↓

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[[(2S)-2-piperidyl]methyl]piperazine 1-[(1R)-1-methylpropyl]-4-[[(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) 2.12 6.35 -88 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.12 4.56 -32.36 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-[(1S)-1-methylpropyl]-4-[[(2S)-2-piperidyl]methyl]piperazine 1-[(1S)-1-methylpropyl]-4-[[(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) 2.12 6.36 -87.83 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.12 4.49 -32.35 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[[(2R)-2-piperidyl]methyl]piperazine 1-[(1R)-1-methylpropyl]-4-[[(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) 2.12 6.33 -87.89 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.12 4.39 -32.46 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-[(1S)-1-methylpropyl]-4-[[(2R)-2-piperidyl]methyl]piperazine 1-[(1S)-1-methylpropyl]-4-[[(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) 2.12 6.33 -88.06 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.12 4.44 -32.4 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-isobutyl-4-[[(2S)-2-piperidyl]methyl]piperazine 1-isobutyl-4-[[(2S)-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) 2.04 6.71 -89.77 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.04 4.75 -32.29 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: 1-isobutyl-4-[[(2R)-2-piperidyl]methyl]piperazine 1-isobutyl-4-[[(2R)-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) 2.04 6.67 -90.01 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 2.04 4.69 -32.38 2 3 1 23 240.415 4 ↓

Analogs

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Popular Name: piperazine, 1-methyl-4-[(6-methyl-2-piperidinyl)methyl]- piperazine, 1-methyl-4-[(6-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 5.25 -86.64 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.24 2.88 -30.99 2 3 1 23 212.361 2 ↓

Analogs

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Popular Name: piperazine, 1-methyl-4-[(6-methyl-2-piperidinyl)methyl]- piperazine, 1-methyl-4-[(6-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 4.95 -86.98 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.24 2.59 -31.54 2 3 1 23 212.361 2 ↓

Analogs

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Popular Name: piperazine, 1-methyl-4-[(6-methyl-2-piperidinyl)methyl]- piperazine, 1-methyl-4-[(6-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 5.01 -86.71 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.24 2.64 -31.54 2 3 1 23 212.361 2 ↓

Analogs

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Popular Name: piperazine, 1-methyl-4-[(6-methyl-2-piperidinyl)methyl]- piperazine, 1-methyl-4-[(6-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 5.3 -86.32 3 3 2 24 213.369 2 ↓
Hi High (pH 8-9.5) 1.24 2.93 -30.91 2 3 1 23 212.361 2 ↓

Analogs

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Popular Name: 1-[[(2S)-1-methyl-2-piperidyl]methyl]-4-propylsulfonyl-piperazine 1-[[(2S)-1-methyl-2-piperidyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 4.63 -40.6 1 5 1 45 304.48 5 ↓
Hi High (pH 8-9.5) 1.41 2.33 -8.89 0 5 0 44 303.472 5 ↓

Analogs

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Popular Name: 1-[[(2R)-1-methyl-2-piperidyl]methyl]-4-propylsulfonyl-piperazine 1-[[(2R)-1-methyl-2-piperidyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 6.46 -41.95 1 5 1 45 304.48 5 ↓
Hi High (pH 8-9.5) 1.41 4.15 -8.62 0 5 0 44 303.472 5 ↓

Analogs

22028407
22028407

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Popular Name: 1-tert-butyl-4-[[(2S)-2-piperidyl]methyl]piperazine 1-tert-butyl-4-[[(2S)-2-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 6.02 -86.63 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 2.10 3.89 -32.45 2 3 1 23 240.415 3 ↓

Analogs

22028407
22028407

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Popular Name: 1-tert-butyl-4-[[(2R)-2-piperidyl]methyl]piperazine 1-tert-butyl-4-[[(2R)-2-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 5.96 -87.02 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 2.10 3.83 -32.6 2 3 1 23 240.415 3 ↓

Parameters Provided:

ring.id = 46802
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 = 46802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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