4-(4-methylphenyl)-N-[3-(sulfamoylmethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 784649
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CCN(c3ccc(cc3)C)CC2)ccc1)N
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c1-15-5-7-18(8-6-15)22-9-11-23(12-10-22)19(24)21-17-4-2-3-16(13-17)14-27(20,25)26/h2-8,13H,9-12,14H2,1H3,(H,21,24)(H2,20,25,26)
• InChIKey: UGEHPFUFCHQIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-[3-(sulfamoylmethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methylphenyl)-N-[3-(sulfamoylmethyl)phenyl]piperazine-1-carboxamide
• 别名: N-{3-[(aminosulfonyl)methyl]phenyl}-4-(4-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9350865
• LogD (pH = 7.4): 1.9443598
• Log P: 1.9445909
• 摩尔折射率: 107.7262 cm^3
• 极化性: 40.800793 Å^3
• 极化表面积: 95.74 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: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.75
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4