Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI000099
- Name
- Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.32 g/mol
- Structure
-
- IUPAC Name
- ethyl1-benzyl-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
- InChI Key
- JYFGIESQUYQLGM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
261.32 g/mol
Computed by RDKit
- logP
-
0.93
Computed by ALOGPS
- logS
-
-2.16
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
46.61 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.