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

• ChemBase编号: 332646
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2)CCC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H26N2O2/c24-20(25)21(12-6-10-18-8-2-1-3-9-18)13-7-15-23(17-21)16-19-11-4-5-14-22-19/h1-5,8-9,11,14H,6-7,10,12-13,15-17H2,(H,24,25)
• InChIKey: PDVZJNCCAULMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.576878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3056058
• LogD (pH = 7.4): 1.284373
• Log P: 1.3078187
• 摩尔折射率: 98.5485 cm^3
• 极化性: 38.675056 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: 3.4
• LOG S: -5.34
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7