3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 513610
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(C(=O)O)(Cc2c(C)cccc2)CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccccc1CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-16-7-2-3-8-17(16)13-20(19(23)24)10-6-12-22(15-20)14-18-9-4-5-11-21-18/h2-5,7-9,11H,6,10,12-15H2,1H3,(H,23,24)
• InChIKey: VXKDPLCIDOQQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5316448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92921746
• LogD (pH = 7.4): 0.9071406
• Log P: 0.9311329
• 摩尔折射率: 94.3877 cm^3
• 极化性: 36.829456 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.89
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5