1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine

• ChemBase编号: 22183
• 分子式: C12H17ClN2O2S
• 平均质量: 288.79358
• 单一同位素质量: 288.06992647
• SMILES: c1(cc(c(cc1C)N1CCNCC1)Cl)S(=O)(=O)C
• Canonical SMILES: Clc1cc(c(cc1N1CCNCC1)C)S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-9-7-11(15-5-3-14-4-6-15)10(13)8-12(9)18(2,16)17/h7-8,14H,3-6H2,1-2H3
• InChIKey: CXWYOIWVCHEFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine
• IUPAC传统名: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)piperazine
• 别名: 1-[2-Chloro-5-methyl-4-(methylsulphonyl)phenyl]piperazine; 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-piperazine

登记号

• MDL号: MFCD09027745
• PubChem SID: 160985490
• PubChem CID: 26369979

理论计算性质

• Acid pKa: 19.7511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3518729
• LogD (pH = 7.4): 0.29566744
• Log P: 1.5031359
• 摩尔折射率: 75.0916 cm^3
• 极化性: 29.276361 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false