1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 704979
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(C(=O)CCC(C(=O)O)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClNO3/c15-12-4-1-10(2-5-12)7-8-16-9-11(14(18)19)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2,(H,18,19)
• InChIKey: UWNYQQKPJKHCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2259893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79034495
• LogD (pH = 7.4): -0.9311398
• Log P: 2.0844665
• Molar Refractivity: 72.0139 cm^3
• Polarizability: 27.966885 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.06
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4