2-[(4-sulfamoylpiperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 644781
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: S(=O)(=O)(N1CCN(Cc2c(C(=O)O)cccc2)CC1)N
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O4S/c13-20(18,19)15-7-5-14(6-8-15)9-10-3-1-2-4-11(10)12(16)17/h1-4H,5-9H2,(H,16,17)(H2,13,18,19)
• InChIKey: HRQJLPASJAGHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-sulfamoylpiperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(4-sulfamoylpiperazin-1-yl)methyl]benzoic acid
• 别名: 2-{[4-(aminosulfonyl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.249096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7783499
• LogD (pH = 7.4): -3.4686434
• Log P: -2.7588573
• 摩尔折射率: 74.5539 cm^3
• 极化性: 29.563965 Å^3
• 极化表面积: 103.94 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.15
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3