N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 534634
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C19H24N4O4/c1-26-16-8-7-15(19(22-16)27-2)18(25)21-11-13-5-3-9-20-17(13)23-10-4-6-14(24)12-23/h3,5,7-9,14,24H,4,6,10-12H2,1-2H3,(H,21,25)
• InChIKey: NIFIKIZIJFMALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.245032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0084355
• LogD (pH = 7.4): 1.6652082
• Log P: 1.6882269
• 摩尔折射率: 102.1309 cm^3
• 极化性: 38.128773 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -4.47
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4