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

• ChemBase编号: 362590
• 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(Cc2cnccc2)CCC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N2O2/c24-20(25)21(11-4-9-18-7-2-1-3-8-18)12-6-14-23(17-21)16-19-10-5-13-22-15-19/h1-3,5,7-8,10,13,15H,4,6,9,11-12,14,16-17H2,(H,24,25)
• InChIKey: AFCVHBTZXNTOHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6311011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2153856
• LogD (pH = 7.4): 1.2157145
• Log P: 1.2186168
• 摩尔折射率: 99.0707 cm^3
• 极化性: 38.674206 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