1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 795065
• 分子式: C15H20Cl2N2O2S
• 平均质量: 363.3025
• 单一同位素质量: 362.06225425
• SMILES: N1(C(=O)C(CCSC)O)CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C15H20Cl2N2O2S/c1-22-9-4-14(20)15(21)19-7-5-18(6-8-19)11-2-3-12(16)13(17)10-11/h2-3,10,14,20H,4-9H2,1H3
• InChIKey: BVAKZOYQHKNWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3,4-dichlorophenyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7663217
• LogD (pH = 7.4): 2.7663364
• Log P: 2.7663376
• 摩尔折射率: 93.7023 cm^3
• 极化性: 36.016865 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5