N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 437262
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C16H17FN2O2/c1-9-6-13(7-10(2)18-9)16(21)19-11(3)12-4-5-15(20)14(17)8-12/h4-8,11,20H,1-3H3,(H,19,21)
• InChIKey: ZITDLSDQWWFKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 8.3953705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.994485
• LogD (pH = 7.4): 2.0302453
• Log P: 2.072815
• 摩尔折射率: 78.2879 cm^3
• 极化性: 29.353012 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: 2.44
• LOG S: -2.81
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3