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

• ChemBase编号: 657646
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(CC(=O)N)CCCC1)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c15-13(18)8-11-5-1-2-7-17(11)9-10-4-3-6-12(16-10)14(19)20/h3-4,6,11H,1-2,5,7-9H2,(H2,15,18)(H,19,20)
• InChIKey: YUMABSQUEJQYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2747293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0808947
• LogD (pH = 7.4): -2.1805186
• Log P: -2.0827005
• 摩尔折射率: 73.2242 cm^3
• 极化性: 28.530964 Å^3
• 极化表面积: 96.52 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.63
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5