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

• ChemBase编号: 425521
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylphenyl)methyl]-1-(quinolin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-methylphenyl)methyl]-1-(quinolin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methylbenzyl)-1-quinolin-2-ylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4869013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2969565
• LogD (pH = 7.4): 2.957378
• Log P: 4.3542047
• 摩尔折射率: 107.1875 cm^3
• 极化性: 42.1405 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4