2-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 322976
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CCC2)c(nccc1)O
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cccnc1O)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)10-19-8-4-5-13(11-19)9-18-16(21)14-6-3-7-17-15(14)20/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: SPBWUIRTXSOPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(1-isobutylpiperidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.229127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8794225
• LogD (pH = 7.4): 0.26020575
• Log P: 2.0908701
• 摩尔折射率: 84.0851 cm^3
• 极化性: 32.087803 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.99
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5