ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71790503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	7.43	-12.09	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	7.43	-12.02	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-fluoro-4-methoxy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	7.5	-12.34	0	5	0	56	323.364	4	↓ MOL2 SDF SMILES Flexibase

71790510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-fluoro-4-methoxy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	7.5	-12.27	0	5	0	56	323.364	4	↓ MOL2 SDF SMILES Flexibase

71790519

Analogs

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Popular Name: tert-butyl 4-(2,6-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,6-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	9.01	-9.6	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,6-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,6-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	9.01	-9.58	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-ethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-ethoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.34	-11.88	0	5	0	56	319.401	5	↓ MOL2 SDF SMILES Flexibase

71790530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-ethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-ethoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.34	-11.9	0	5	0	56	319.401	5	↓ MOL2 SDF SMILES Flexibase

71790539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-ethoxy-5-fluorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	8.5	-10.49	0	5	0	56	337.391	5	↓ MOL2 SDF SMILES Flexibase

71790540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-ethoxy-5-fluorop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	8.5	-10.47	0	5	0	56	337.391	5	↓ MOL2 SDF SMILES Flexibase

71790549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3,4-dimethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,4-dimethoxypheny…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.32	-13.84	0	6	0	65	335.4	5	↓ MOL2 SDF SMILES Flexibase

71790550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3,4-dimethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,4-dimethoxypheny…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.32	-13.79	0	6	0	65	335.4	5	↓ MOL2 SDF SMILES Flexibase

71790555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-methoxyphenyl)-3…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	7.41	-10.76	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-methoxyphenyl)-3…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	7.42	-10.69	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	7.51	-9.54	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-methoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-methoxyphenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	7.51	-9.52	0	5	0	56	305.374	4	↓ MOL2 SDF SMILES Flexibase

71790563

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-methylphenyl)-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8.8	-10.14	0	4	0	47	289.375	3	↓ MOL2 SDF SMILES Flexibase

71790564

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-methylphenyl)-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	8.8	-10.14	0	4	0	47	289.375	3	↓ MOL2 SDF SMILES Flexibase

71790569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,5-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	9.34	-10.35	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,5-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	9.3	-10.18	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 3-oxo-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate tert-butyl 3-oxo-4-[3-(trifluoro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.15	-9.77	0	4	0	47	343.345	4	↓ MOL2 SDF SMILES Flexibase

71790576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 3-oxo-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate tert-butyl 3-oxo-4-[3-(trifluoro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.15	-9.72	0	4	0	47	343.345	4	↓ MOL2 SDF SMILES Flexibase

71790581

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-ethylphenyl)-3-o…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	9.56	-10.01	0	4	0	47	303.402	4	↓ MOL2 SDF SMILES Flexibase

71790582

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-ethylphenyl)-3-o…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	9.56	-9.93	0	4	0	47	303.402	4	↓ MOL2 SDF SMILES Flexibase

71790591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-methylphenyl)-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.63	-10.11	0	4	0	47	289.375	3	↓ MOL2 SDF SMILES Flexibase

71790592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2-methylphenyl)-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.63	-10.21	0	4	0	47	289.375	3	↓ MOL2 SDF SMILES Flexibase

71790597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,3-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	9.21	-10.44	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,3-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	9.21	-10.39	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790607

Analogs

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Popular Name: tert-butyl 4-(3,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,5-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	9.44	-10.13	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,5-dimethylphenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	9.44	-10.15	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate tert-butyl 4-[4-fluoro-3-(triflu…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	9.18	-11.27	0	4	0	47	361.335	4	↓ MOL2 SDF SMILES Flexibase

71790618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate tert-butyl 4-[4-fluoro-3-(triflu…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	9.18	-11.23	0	4	0	47	361.335	4	↓ MOL2 SDF SMILES Flexibase

71790627

Analogs

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Popular Name: tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,5-difluorophenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.26	-11.19	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,5-difluorophenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.26	-11.18	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790633

Analogs

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Popular Name: tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(5-fluoro-2-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	8.7	-12.27	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(5-fluoro-2-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	8.7	-12.36	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790643

Analogs

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Popular Name: tert-butyl 3-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate tert-butyl 3-oxo-4-[4-(trifluoro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.13	-11.19	0	4	0	47	343.345	4	↓ MOL2 SDF SMILES Flexibase

71790644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 3-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate tert-butyl 3-oxo-4-[4-(trifluoro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.13	-11.18	0	4	0	47	343.345	4	↓ MOL2 SDF SMILES Flexibase

71790649

Analogs

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Popular Name: tert-butyl 4-(3,4-difluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,4-difluorophenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.25	-11.51	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3,4-difluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3,4-difluorophenyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.25	-11.43	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790659

Analogs

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Popular Name: tert-butyl 4-(2,5-dimethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,5-dimethoxypheny…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	6.8	-11.95	0	6	0	65	335.4	5	↓ MOL2 SDF SMILES Flexibase

71790660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2,5-dimethoxyphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(2,5-dimethoxypheny…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	6.81	-11.9	0	6	0	65	335.4	5	↓ MOL2 SDF SMILES Flexibase

71790669

Analogs

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Popular Name: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-fluoro-2-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	8.7	-10.98	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-fluoro-2-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	8.7	-11.07	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-fluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	8.19	-9.89	0	4	0	47	293.338	3	↓ MOL2 SDF SMILES Flexibase

71790676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(3-fluorophenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(3-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	8.2	-9.81	0	4	0	47	293.338	3	↓ MOL2 SDF SMILES Flexibase

71790681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-fluoro-3-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-fluoro-3-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	8.82	-11.29	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(4-fluoro-3-methylphenyl)-3-oxopiperidine-1-carboxylate tert-butyl 4-(4-fluoro-3-methylp…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	8.82	-11.29	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790691

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 3-oxo-4-(4-propylphenyl)piperidine-1-carboxylate tert-butyl 3-oxo-4-(4-propylphen…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.34	-9.88	0	4	0	47	317.429	5	↓ MOL2 SDF SMILES Flexibase

71790692

Analogs

12505607

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 3-oxo-4-(4-propylphenyl)piperidine-1-carboxylate tert-butyl 3-oxo-4-(4-propylphen…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.34	-9.79	0	4	0	47	317.429	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76061
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 = 76061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76061&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "76061"        

    });
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