2-(4-methanesulfonylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 494836
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(C(=O)N(C)C)c(nccc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H16N2O3S/c1-17(2)15(18)13-5-4-10-16-14(13)11-6-8-12(9-7-11)21(3,19)20/h4-10H,1-3H3
• InChIKey: PJOMMZPORWXJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: N,N-dimethyl-2-[4-(methylsulfonyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.68325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9251081
• LogD (pH = 7.4): 0.9269268
• Log P: 0.92695004
• 摩尔折射率: 81.5407 cm^3
• 极化性: 32.875397 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.91
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3