N-[(3,4-difluorophenyl)methyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 845338
• 分子式: C15H14F2N2O
• 平均质量: 276.2812664
• 单一同位素质量: 276.10741952
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCc1cc(c(cc1)F)F
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O/c1-9-5-12(6-10(2)19-9)15(20)18-8-11-3-4-13(16)14(17)7-11/h3-7H,8H2,1-2H3,(H,18,20)
• InChIKey: BCGOAPWEECOAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-(3,4-difluorobenzyl)-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.37912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0237794
• LogD (pH = 7.4): 2.1014192
• Log P: 2.102507
• 摩尔折射率: 72.1046 cm^3
• 极化性: 26.60752 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.45
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3