UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methyl-5-[4-(1-piperidyl)-1-piperidyl]aniline 2-methyl-5-[4-(1-piperidyl)-1-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) 3.23 8.4 -35.09 3 3 1 34 274.432 2 ↓

Analogs

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Popular Name: [5-chloro-2-[4-(1-piperidyl)-1-piperidyl]phenyl]methanamine [5-chloro-2-[4-(1-piperidyl)-1-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) 3.16 9.04 -98.81 4 3 2 35 309.885 3 ↓
Hi High (pH 8-9.5) 3.16 8.62 -36.27 3 3 1 34 308.877 3 ↓

Analogs

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Popular Name: 5-chloro-2-[4-(1-piperidyl)-1-piperidyl]benzonitrile 5-chloro-2-[4-(1-piperidyl)-1-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) 3.73 11.28 -38.54 1 3 1 31 304.845 2 ↓

Analogs

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Popular Name: 2-chloro-6-[4-(1-piperidyl)-1-piperidyl]benzonitrile 2-chloro-6-[4-(1-piperidyl)-1-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) 3.70 11.2 -33.04 1 3 1 31 304.845 2 ↓

Analogs

36754863
36754863
36754941
36754941

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Popular Name: 5-nitro-2-[4-(1-piperidyl)-1-piperidyl]benzonitrile 5-nitro-2-[4-(1-piperidyl)-1-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) 3.01 11.48 -45.37 1 6 1 77 315.397 3 ↓

Analogs

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Popular Name: [4-chloro-2-[4-(1-piperidyl)-1-piperidyl]phenyl]methanamine [4-chloro-2-[4-(1-piperidyl)-1-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) 3.16 9.01 -99.54 4 3 2 35 309.885 3 ↓
Hi High (pH 8-9.5) 3.16 8.81 -33.95 3 3 1 34 308.877 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[4-(1-piperidyl)-1-piperidyl]benzonitrile 4-chloro-2-[4-(1-piperidyl)-1-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) 3.73 11.31 -31.37 1 3 1 31 304.845 2 ↓

Analogs

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Popular Name: [3-chloro-4-[4-(1-piperidyl)-1-piperidyl]phenyl]methanamine [3-chloro-4-[4-(1-piperidyl)-1-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) 3.16 8.94 -87.25 4 3 2 35 309.885 3 ↓
Hi High (pH 8-9.5) 3.16 8.53 -34.52 3 3 1 34 308.877 3 ↓

Analogs

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Popular Name: 3-chloro-4-[4-(1-piperidyl)-1-piperidyl]benzonitrile 3-chloro-4-[4-(1-piperidyl)-1-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) 3.73 11.3 -39.74 1 3 1 31 304.845 2 ↓

Analogs

37863587
37863587

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Popular Name: 4-[4-(1-piperidyl)-1-piperidyl]benzonitrile 4-[4-(1-piperidyl)-1-piperidyl]b…

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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) 3.12 10.12 -42.15 1 3 1 31 270.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-piperidyl)-1-piperidyl]benzonitrile 2-[4-(1-piperidyl)-1-piperidyl]b…

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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) 3.07 10.79 -30.7 1 3 1 31 270.4 2 ↓

Analogs

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Popular Name: 2-hydroxy-N-[[(3R)-1-[1-(o-tolyl)-4-piperidyl]-3-piperidyl]methyl]acetamide 2-hydroxy-N-[[(3R)-1-[1-(o-tolyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 7.98 -49.34 3 5 1 57 346.495 5 ↓

Analogs

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Popular Name: 2-hydroxy-N-[[(3S)-1-[1-(o-tolyl)-4-piperidyl]-3-piperidyl]methyl]acetamide 2-hydroxy-N-[[(3S)-1-[1-(o-tolyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 7.98 -49.34 3 5 1 57 346.495 5 ↓

Parameters Provided:

ring.id = 6316
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 = 6316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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