4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase编号: 778670
• 分子式: C12H15FN2O4S
• 平均质量: 302.3219032
• 单一同位素质量: 302.07365619
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C12H15FN2O4S/c1-8-6-9(13)2-3-11(8)20(18,19)15-5-4-14-10(7-15)12(16)17/h2-3,6,10,14H,4-5,7H2,1H3,(H,16,17)
• InChIKey: VKENELHTGQHQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(4-fluoro-2-methylphenyl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9826986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6259663
• LogD (pH = 7.4): -1.9449497
• Log P: -1.6197728
• 摩尔折射率: 69.8522 cm^3
• 极化性: 27.7289 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.99
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2