3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 400561
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccccc1CC1(CCCN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-16-5-2-3-6-18(16)13-20(19(23)24)9-4-12-22(15-20)14-17-7-10-21-11-8-17/h2-3,5-8,10-11H,4,9,12-15H2,1H3,(H,23,24)
• InChIKey: VTPMNCVUUILDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methylbenzyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.209501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8367182
• LogD (pH = 7.4): 0.84035116
• Log P: 0.84248066
• 摩尔折射率: 94.9099 cm^3
• 极化性: 36.828346 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