2-[4-(hydroxymethyl)phenyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 550405
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(c(nccc1)c1ccc(cc1)CO)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1ccc(cc1)CO
• InChI: InChI=1S/C14H14N2O2/c1-15-14(18)12-3-2-8-16-13(12)11-6-4-10(9-17)5-7-11/h2-8,17H,9H2,1H3,(H,15,18)
• InChIKey: DXNGDLZWPUMOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-N-methylpyridine-3-carboxamide
• 别名: 2-[4-(hydroxymethyl)phenyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.40522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0926054
• LogD (pH = 7.4): 1.0955776
• Log P: 1.0956156
• 摩尔折射率: 69.4563 cm^3
• 极化性: 27.518513 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.33
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3