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

• ChemBase编号: 595893
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(C(=O)O)(CN(Cc2cnccc2)CCC1)CCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19(24)20(11-9-17-6-2-1-3-7-17)10-5-13-22(16-20)15-18-8-4-12-21-14-18/h1-4,6-8,12,14H,5,9-11,13,15-16H2,(H,23,24)
• InChIKey: MUVKIKKENNRSKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5737789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77124405
• LogD (pH = 7.4): 0.7706477
• Log P: 0.77406126
• 摩尔折射率: 94.4697 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: 2.96
• LOG S: -4.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6