4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid

• ChemBase ID: 403803
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)O)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Cc1ccccc1Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H22ClNO3/c19-15-7-2-1-4-14(15)12-18(17(22)23)8-10-20(11-9-18)16(21)13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-12H2,(H,22,23)
• InChIKey: QJHNGSBGOQCTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• Synonyms: 4-(2-chlorobenzyl)-1-(cyclobutylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.365534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2894945
• LogD (pH = 7.4): 0.5386371
• Log P: 3.452971
• Molar Refractivity: 88.6432 cm^3
• Polarizability: 34.58326 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: 3.43
• LOG S: -4.58
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4