N-[1-(4-methanesulfonylphenyl)ethyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 464807
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc(ncc2)CCC)C)cc1)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-5-16-12-15(10-11-19-16)18(21)20-13(2)14-6-8-17(9-7-14)24(3,22)23/h6-13H,4-5H2,1-3H3,(H,20,21)
• InChIKey: ZOPAZXIEZNMUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0777607
• LogD (pH = 7.4): 2.087594
• Log P: 2.087721
• 摩尔折射率: 94.7306 cm^3
• 极化性: 36.965485 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6