ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

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…

Find On: PubMed — Wikipedia — Google

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)	2.80	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…

Find On: PubMed — Wikipedia — Google

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)	2.80	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…

Find On: PubMed — Wikipedia — Google

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)	2.90	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…

Find On: PubMed — Wikipedia — Google

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)	2.90	7.5	-12.27	0	5	0	56	323.364	4	↓ MOL2 SDF SMILES Flexibase

71790519

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…

Find On: PubMed — Wikipedia — Google

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)	3.08	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…

Find On: PubMed — Wikipedia — Google

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)	3.08	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-…

Find On: PubMed — Wikipedia — Google

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)	3.18	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-…

Find On: PubMed — Wikipedia — Google

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)	3.18	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…

Find On: PubMed — Wikipedia — Google

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)	2.80	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…

Find On: PubMed — Wikipedia — Google

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)	2.80	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…

Find On: PubMed — Wikipedia — Google

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)	2.39	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…

Find On: PubMed — Wikipedia — Google

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)	2.39	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…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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)	2.28	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…

Find On: PubMed — Wikipedia — Google

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)	2.28	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-…

Find On: PubMed — Wikipedia — Google

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-…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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	9.34	-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…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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	-9.77	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…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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-…

Find On: PubMed — Wikipedia — Google

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-…

Find On: PubMed — Wikipedia — Google

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…

Find On: PubMed — Wikipedia — Google

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)	3.08	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…

Find On: PubMed — Wikipedia — Google

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)	3.08	9.21	-10.39	0	4	0	47	303.402	3	↓ MOL2 SDF SMILES Flexibase

71790607

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…

Find On: PubMed — Wikipedia — Google

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)	3.57	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…

Find On: PubMed — Wikipedia — Google

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)	3.57	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…

Find On: PubMed — Wikipedia — Google

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)	3.73	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…

Find On: PubMed — Wikipedia — Google

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)	3.73	9.18	-11.23	0	4	0	47	361.335	4	↓ MOL2 SDF SMILES Flexibase

71790627

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…

Find On: PubMed — Wikipedia — Google

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)	3.00	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…

Find On: PubMed — Wikipedia — Google

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)	3.00	8.26	-11.18	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790633

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…

Find On: PubMed — Wikipedia — Google

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)	2.81	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…

Find On: PubMed — Wikipedia — Google

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)	2.81	8.7	-12.36	0	4	0	47	307.365	3	↓ MOL2 SDF SMILES Flexibase

71790643

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…

Find On: PubMed — Wikipedia — Google

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)	3.64	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…

Find On: PubMed — Wikipedia — Google

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)	3.64	9.13	-11.18	0	4	0	47	343.345	4	↓ MOL2 SDF SMILES Flexibase

71790649

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…

Find On: PubMed — Wikipedia — Google

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)	3.00	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…

Find On: PubMed — Wikipedia — Google

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)	3.00	8.25	-11.43	0	4	0	47	311.328	3	↓ MOL2 SDF SMILES Flexibase

71790659

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…

Find On: PubMed — Wikipedia — Google

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)	2.31	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…

Find On: PubMed — Wikipedia — Google

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)	2.31	6.81	-11.9	0	6	0	65	335.4	5	↓ MOL2 SDF SMILES Flexibase

71790669

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…

Find On: PubMed — Wikipedia — Google

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)	2.81	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…

Find On: PubMed — Wikipedia — Google

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)	2.81	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-…

Find On: PubMed — Wikipedia — Google

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)	2.89	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-…

Find On: PubMed — Wikipedia — Google

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)	2.89	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…

Find On: PubMed — Wikipedia — Google

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)	3.29	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…

Find On: PubMed — Wikipedia — Google

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)	3.29	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…

Find On: PubMed — Wikipedia — Google

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)	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…

Find On: PubMed — Wikipedia — Google

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)	4.05	10.34	-9.79	0	4	0	47	317.429	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4381
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 = 4381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4381&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": "4381"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations