4-(dimethylsulfamoyl)-N-(2-phenylphenyl)piperazine-1-carboxamide

• ChemBase编号: 636999
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(c3ccccc3)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-21(2)27(25,26)23-14-12-22(13-15-23)19(24)20-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,20,24)
• InChIKey: HGRZLRUXFXMEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-(2-phenylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-(2-phenylphenyl)piperazine-1-carboxamide
• 别名: N-biphenyl-2-yl-4-[(dimethylamino)sulfonyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5323372
• LogD (pH = 7.4): 1.5323368
• Log P: 1.5323386
• 摩尔折射率: 107.0177 cm^3
• 极化性: 42.60044 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.71
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2