N-(3-methanesulfonamidophenyl)-4-(4-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 451251
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(c3ccc(cc3)C)CC2)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-15-6-8-18(9-7-15)22-10-12-23(13-11-22)19(24)20-16-4-3-5-17(14-16)21-27(2,25)26/h3-9,14,21H,10-13H2,1-2H3,(H,20,24)
• InChIKey: IPAFTNUJQZYQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-4-(4-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-4-(4-methylphenyl)piperazine-1-carboxamide
• 别名: 4-(4-methylphenyl)-N-{3-[(methylsulfonyl)amino]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.481762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9400201
• LogD (pH = 7.4): 1.9462695
• Log P: 1.9495631
• 摩尔折射率: 107.6641 cm^3
• 极化性: 40.79886 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3