1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 593671
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(C(=O)CCC(C1)C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClNO3/c14-11-4-1-9(2-5-11)7-15-8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,17,18)
• InChIKey: HMFKIOPBOABZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-(4-chlorobenzyl)-6-oxo-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1018834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38385892
• LogD (pH = 7.4): -1.3019495
• Log P: 1.7958052
• Molar Refractivity: 67.2589 cm^3
• Polarizability: 26.13565 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.54
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3