N-[1-(3,4-dimethyl-5-sulfamoylbenzoyl)piperidin-3-yl]acetamide

• ChemBase编号: 348322
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(NC(=O)C)CCC2)cc(c1C)C)N
• Canonical SMILES: CC(=O)NC1CCCN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N3O4S/c1-10-7-13(8-15(11(10)2)24(17,22)23)16(21)19-6-4-5-14(9-19)18-12(3)20/h7-8,14H,4-6,9H2,1-3H3,(H,18,20)(H2,17,22,23)
• InChIKey: UDWUEWCMBIMQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethyl-5-sulfamoylbenzoyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-(3,4-dimethyl-5-sulfamoylbenzoyl)piperidin-3-yl]acetamide
• 别名: N-{1-[3-(aminosulfonyl)-4,5-dimethylbenzoyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.176096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39153078
• LogD (pH = 7.4): 0.3908954
• Log P: 0.39153913
• 摩尔折射率: 91.7749 cm^3
• 极化性: 35.409023 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.87
• LOG S: -2.34
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 3