4-(5-tert-butyl-2-methoxybenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase编号: 436249
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1OC)N1CC(C(=O)O)NCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCNC(C1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C16H24N2O5S/c1-16(2,3)11-5-6-13(23-4)14(9-11)24(21,22)18-8-7-17-12(10-18)15(19)20/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,19,20)
• InChIKey: IZCFCHJFRSAVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-2-methoxybenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-tert-butyl-2-methoxybenzenesulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-tert-butyl-2-methoxyphenyl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.78413814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90032256
• LogD (pH = 7.4): -1.2187442
• Log P: -0.89401215
• 摩尔折射率: 89.7237 cm^3
• 极化性: 35.991165 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 2.6
• LOG S: -6.09
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4