4-cyclohexyl-N-(3-sulfamoylphenyl)piperazine-1-carboxamide

• ChemBase编号: 532841
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(CC2)C2CCCCC2)ccc1)N
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)16-8-4-5-14(13-16)19-17(22)21-11-9-20(10-12-21)15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,19,22)(H2,18,23,24)
• InChIKey: JLDUZERFVPDKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-N-(3-sulfamoylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-N-(3-sulfamoylphenyl)piperazine-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-cyclohexylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.038794
• LogD (pH = 7.4): 0.7344024
• Log P: 1.4857948
• 摩尔折射率: 98.6133 cm^3
• 极化性: 38.286312 Å^3
• 极化表面积: 95.74 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: 0.72
• LOG S: -2.49
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3