4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 646949
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(C(=O)O)(CCc2ccccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c23-19(24)20(9-8-17-5-2-1-3-6-17)10-13-22(14-11-20)16-18-7-4-12-21-15-18/h1-7,12,15H,8-11,13-14,16H2,(H,23,24)
• InChIKey: LHDAAVCNUKTBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8828168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6133286
• LogD (pH = 7.4): 0.60849726
• Log P: 0.61887056
• 摩尔折射率: 94.6237 cm^3
• 极化性: 36.907005 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6