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

• ChemBase编号: 336601
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c1-15-13(18)12-7-2-3-8-17(12)9-10-5-4-6-11(16-10)14(19)20/h4-6,12H,2-3,7-9H2,1H3,(H,15,18)(H,19,20)
• InChIKey: PCKJTRSERPYHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2631629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6493328
• LogD (pH = 7.4): -2.4692664
• Log P: -1.6106247
• 摩尔折射率: 73.4966 cm^3
• 极化性: 28.530962 Å^3
• 极化表面积: 82.53 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: 2
• Log P: -1.16
• LOG S: -1.54
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4