N-{4-[2-(hydroxymethyl)phenyl]-2-methylphenyl}pyridine-3-carboxamide

• ChemBase编号: 452677
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: C(=O)(Nc1c(cc(c2c(CO)cccc2)cc1)C)c1cnccc1
• Canonical SMILES: OCc1ccccc1c1ccc(c(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H18N2O2/c1-14-11-15(18-7-3-2-5-17(18)13-23)8-9-19(14)22-20(24)16-6-4-10-21-12-16/h2-12,23H,13H2,1H3,(H,22,24)
• InChIKey: LCQOVLCEUWYGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(hydroxymethyl)phenyl]-2-methylphenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[2-(hydroxymethyl)phenyl]-2-methylphenyl}pyridine-3-carboxamide
• 别名: N-[2'-(hydroxymethyl)-3-methylbiphenyl-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.117447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2368126
• LogD (pH = 7.4): 3.2407045
• Log P: 3.240755
• 摩尔折射率: 96.4279 cm^3
• 极化性: 37.242466 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: 3.07
• LOG S: -4.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4