3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid

• ChemBase ID: 364297
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: C1(CN(C(=O)C2CCC2)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H22ClNO3/c19-15-7-1-4-13(10-15)11-18(17(22)23)8-3-9-20(12-18)16(21)14-5-2-6-14/h1,4,7,10,14H,2-3,5-6,8-9,11-12H2,(H,22,23)
• InChIKey: ROIQVJZEAIELLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-(cyclobutylcarbonyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3488426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4298954
• LogD (pH = 7.4): 0.6819698
• Log P: 3.6088784
• Molar Refractivity: 88.4892 cm^3
• Polarizability: 34.580856 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: 3.47
• LOG S: -4.61
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4