4-(5-chloro-2-ethoxy-4-methylbenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase编号: 827900
• 分子式: C14H19ClN2O5S
• 平均质量: 362.82906
• 单一同位素质量: 362.0703204
• SMILES: S(=O)(=O)(c1cc(c(cc1OCC)C)Cl)N1CC(C(=O)O)NCC1
• Canonical SMILES: CCOc1cc(C)c(cc1S(=O)(=O)N1CCNC(C1)C(=O)O)Cl
• InChI: InChI=1S/C14H19ClN2O5S/c1-3-22-12-6-9(2)10(15)7-13(12)23(20,21)17-5-4-16-11(8-17)14(18)19/h6-7,11,16H,3-5,8H2,1-2H3,(H,18,19)
• InChIKey: CXLNVSQJYMRSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-ethoxy-4-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-chloro-2-ethoxy-4-methylbenzenesulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7721871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9713696
• LogD (pH = 7.4): -1.2897645
• Log P: -0.9650538
• 摩尔折射率: 85.6524 cm^3
• 极化性: 34.270065 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: 2.95
• LOG S: -6.43
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4