N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 526951
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2c(CNC(=O)c3ncccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-14-6-4-10-21(12-14)16-13(5-3-9-19-16)11-20-17(23)15-7-1-2-8-18-15/h1-3,5,7-9,14,22H,4,6,10-12H2,(H,20,23)
• InChIKey: CXVASPBEMZYGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.349295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.520703
• LogD (pH = 7.4): 1.1774867
• Log P: 1.2005047
• 摩尔折射率: 88.2055 cm^3
• 极化性: 33.049953 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4