N-{[4-(hydroxymethyl)phenyl]methyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 580067
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-7-15(8-12(2)18-11)16(20)17-9-13-3-5-14(10-19)6-4-13/h3-8,19H,9-10H2,1-2H3,(H,17,20)
• InChIKey: IDRBPICQJOPSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[4-(hydroxymethyl)benzyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.304677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9710254
• LogD (pH = 7.4): 1.0486655
• Log P: 1.0497534
• 摩尔折射率: 78.4877 cm^3
• 极化性: 29.678572 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4