6-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 487298
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: n1c(C(=O)O)cccc1CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c22-18(23)14-8-6-13(7-9-14)15-3-2-10-21(11-15)12-16-4-1-5-17(20-16)19(24)25/h1,4-9,15H,2-3,10-12H2,(H,22,23)(H,24,25)
• InChIKey: UBTZEBAZJVCGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.213502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3959488
• LogD (pH = 7.4): -3.1001985
• Log P: -0.21856612
• 摩尔折射率: 92.7706 cm^3
• 极化性: 35.46312 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5