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

• ChemBase编号: 723459
• 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)ncccc1O
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ncccc1O)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)10-19-8-4-5-13(11-19)9-18-16(21)15-14(20)6-3-7-17-15/h3,6-7,12-13,20H,4-5,8-11H2,1-2H3,(H,18,21)
• InChIKey: BLYGGDYJHTUKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4848723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41125077
• LogD (pH = 7.4): 1.1501122
• Log P: 1.4261982
• 摩尔折射率: 83.3996 cm^3
• 极化性: 32.08989 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: 3.01
• LOG S: -3.9
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5