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

• ChemBase编号: 733747
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2cc(C(=O)N)ccn2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C17H20N4O2/c1-12-2-3-14(20-11-12)17(23)5-8-21(9-6-17)15-10-13(16(18)22)4-7-19-15/h2-4,7,10-11,23H,5-6,8-9H2,1H3,(H2,18,22)
• InChIKey: JZJYTVPOOMMAAB-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-4-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.2680235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77090734
• LogD (pH = 7.4): 0.9539646
• Log P: 0.9566158
• 摩尔折射率: 88.4604 cm^3
• 极化性: 32.968277 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: 0.31
• LOG S: -3.05
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3