3-[(2-methylphenyl)methyl]-1-(quinolin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 425521
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C1(C(=O)O)(CN(c2nc3c(cc2)cccc3)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1(CCCN(C1)c1ccc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C23H24N2O2/c1-17-7-2-3-9-19(17)15-23(22(26)27)13-6-14-25(16-23)21-12-11-18-8-4-5-10-20(18)24-21/h2-5,7-12H,6,13-16H2,1H3,(H,26,27)
• InChIKey: QWGKMBQXUBCKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methyl]-1-(quinolin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2-methylphenyl)methyl]-1-(quinolin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methylbenzyl)-1-quinolin-2-ylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4869013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2969565
• LogD (pH = 7.4): 2.957378
• Log P: 4.3542047
• Molar Refractivity: 107.1875 cm^3
• Polarizability: 42.1405 Å^3
• Polar Surface Area: 53.43 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: 3.67
• LOG S: -4.57
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4