2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 746466
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H20N4O2/c1-12-4-5-14(20-11-12)17(23)6-9-21(10-7-17)16-13(15(18)22)3-2-8-19-16/h2-5,8,11,23H,6-7,9-10H2,1H3,(H2,18,22)
• InChIKey: SWJITSZSROFDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.237425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68875366
• LogD (pH = 7.4): 0.95261496
• Log P: 0.9566158
• 摩尔折射率: 88.4604 cm^3
• 极化性: 32.969784 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.95
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3