4-(4-ethanesulfonamidobenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 423277
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(C(=O)O)NCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H19N3O5S/c1-2-23(21,22)16-11-5-3-10(4-6-11)13(18)17-8-7-15-12(9-17)14(19)20/h3-6,12,15-16H,2,7-9H2,1H3,(H,19,20)
• InChIKey: FNYIWZZMWBDKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethanesulfonamidobenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-ethanesulfonamidobenzoyl)piperazine-2-carboxylic acid
• 别名: 4-{4-[(ethylsulfonyl)amino]benzoyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.314427
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1565402
• LogD (pH = 7.4): -3.2809088
• Log P: -3.1553142
• 摩尔折射率: 83.0707 cm^3
• 极化性: 32.797276 Å^3
• 极化表面积: 115.81 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: 6
• 质子供体: 3
• Log P: -0.74
• LOG S: -4.44
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4