5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 578287
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C15H16N4O3/c20-14(12-13(15(21)22)18-9-17-12)19-7-2-1-5-11(19)10-4-3-6-16-8-10/h3-4,6,8-9,11H,1-2,5,7H2,(H,17,18)(H,21,22)
• InChIKey: DKELRVNRPJVVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3230913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0581573
• LogD (pH = 7.4): -2.450391
• Log P: -0.53582424
• 摩尔折射率: 78.9142 cm^3
• 极化性: 29.565193 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -1.52
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3