4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 333544
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: N1(C(=O)CN(C(=O)Cc2cc3c(OCO3)cc2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4S/c1-14-11-22(12-21(25)23(14)16-5-3-4-6-19(16)28-2)20(24)10-15-7-8-17-18(9-15)27-13-26-17/h3-9,14H,10-13H2,1-2H3
• InChIKey: TUDRPIMYXAMRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-6-methyl-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2576885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5242555
• LogD (pH = 7.4): 2.5242555
• Log P: 2.5242555
• 摩尔折射率: 107.4346 cm^3
• 极化性: 41.850494 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -2.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3