2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 754953
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2cnccc2)CCCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)14-6-4-9-19-15(14)12-20-10-2-1-7-16(20)13-5-3-8-18-11-13/h3-6,8-9,11,16H,1-2,7,10,12H2,(H,21,22)
• InChIKey: ITLNKHSQDDPVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(2-pyridin-3-ylpiperidin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.3181217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8315606
• LogD (pH = 7.4): -1.0958036
• Log P: -0.83293843
• 摩尔折射率: 83.4457 cm^3
• 极化性: 32.290825 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.59
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4