4-methyl-N-[3-(methylsulfamoyl)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 381897
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(N(CC2)C)c2ccccc2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3S/c1-20-27(25,26)17-10-6-9-16(13-17)21-19(24)23-12-11-22(2)18(14-23)15-7-4-3-5-8-15/h3-10,13,18,20H,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: IMEHBVCRYJLTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(methylsulfamoyl)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(methylsulfamoyl)phenyl]-3-phenylpiperazine-1-carboxamide
• 别名: 4-methyl-N-{3-[(methylamino)sulfonyl]phenyl}-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0328045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23323093
• LogD (pH = 7.4): 1.6261226
• Log P: 1.7858294
• 摩尔折射率: 106.7786 cm^3
• 极化性: 41.219658 Å^3
• 极化表面积: 81.75 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: 0.97
• LOG S: -2.86
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3