4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 419056
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: N1(C(=O)CN(C(=O)C(CCSC)O)CC1)c1c(OC)cccc1
• Canonical SMILES: CSCCC(C(=O)N1CCN(C(=O)C1)c1ccccc1OC)O
• InChI: InChI=1S/C16H22N2O4S/c1-22-14-6-4-3-5-12(14)18-9-8-17(11-15(18)20)16(21)13(19)7-10-23-2/h3-6,13,19H,7-11H2,1-2H3
• InChIKey: BXYCAJOIACYXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[2-hydroxy-4-(methylthio)butanoyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.138231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26716343
• LogD (pH = 7.4): 0.26716265
• Log P: 0.26716346
• 摩尔折射率: 89.5161 cm^3
• 极化性: 34.814526 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6