2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 779665
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-12-3-6-15(20-11-12)18(24)7-9-22(10-8-18)17-14(16(19)23)5-4-13(2)21-17/h3-6,11,24H,7-10H2,1-2H3,(H2,19,23)
• InChIKey: UMQXQSURGXDBSZ-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]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.311061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42216247
• LogD (pH = 7.4): 1.0722747
• Log P: 1.087986
• 摩尔折射率: 93.0519 cm^3
• 极化性: 34.732174 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: 0.65
• LOG S: -2.13
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3