N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 693727
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H22N2O3S/c1-15(17-9-11-19(12-10-17)28(3,26)27)24-22(25)21-16(2)23-14-13-20(21)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,24,25)
• InChIKey: ADAWJXTXISXNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: 2-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.769905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.482597
• LogD (pH = 7.4): 2.5882976
• Log P: 2.589842
• 摩尔折射率: 110.6389 cm^3
• 极化性: 44.23302 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.42
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5