4-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 737124
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)O)(CCN(Cc2ccncc2)CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26N2O2/c24-20(25)21(10-4-7-18-5-2-1-3-6-18)11-15-23(16-12-21)17-19-8-13-22-14-9-19/h1-3,5-6,8-9,13-14H,4,7,10-12,15-17H2,(H,24,25)
• InChIKey: ZFVCZNIZHATNBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0862207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.053288
• LogD (pH = 7.4): 1.0557177
• Log P: 1.0625017
• 摩尔折射率: 99.2247 cm^3
• 极化性: 38.673946 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.26
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7