N-benzyl-3-hydroxy-N-(3-hydroxy-2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 658334
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(c1ncccc1O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1ncccc1O)Cc1ccccc1)C
• InChI: InChI=1S/C17H20N2O3/c1-13(12-20)10-19(11-14-6-3-2-4-7-14)17(22)16-15(21)8-5-9-18-16/h2-9,13,20-21H,10-12H2,1H3
• InChIKey: GLOCRXFTRQMPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-hydroxy-N-(3-hydroxy-2-methylpropyl)pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-hydroxy-N-(3-hydroxy-2-methylpropyl)pyridine-2-carboxamide
• 别名: N-benzyl-3-hydroxy-N-(3-hydroxy-2-methylpropyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.51887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3554125
• LogD (pH = 7.4): 2.1211336
• Log P: 2.3595052
• 摩尔折射率: 84.5685 cm^3
• 极化性: 32.297153 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.36
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6