N-{4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 744413
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O4S/c1-3-28(26,27)21-17-8-6-16(7-9-17)20(25)22-12-13-23(19(24)14-22)18-10-4-15(2)5-11-18/h4-11,21H,3,12-14H2,1-2H3
• InChIKey: PQODRULHZHMPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}ethanesulfonamide
• 别名: N-(4-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.185344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2715429
• LogD (pH = 7.4): 1.2653718
• Log P: 1.2716223
• 摩尔折射率: 107.0354 cm^3
• 极化性: 41.36984 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.25
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4