6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(2-phenoxyacetyl)piperazin-2-one

• ChemBase编号: 438787
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CN(C(=O)COc2ccccc2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-15-12-21(20(24)14-25-16-8-4-3-5-9-16)13-19(23)22(15)17-10-6-7-11-18(17)26-2/h3-11,15H,12-14H2,1-2H3
• InChIKey: XFUYNLBUINDEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(2-phenoxyacetyl)piperazin-2-one
• IUPAC传统名: 6-methyl-1-[2-(methylsulfanyl)phenyl]-4-(2-phenoxyacetyl)piperazin-2-one
• 别名: 6-methyl-1-[2-(methylthio)phenyl]-4-(phenoxyacetyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.230533
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.583586
• LogD (pH = 7.4): 2.583586
• Log P: 2.583586
• 摩尔折射率: 102.9079 cm^3
• 极化性: 40.053867 Å^3
• 极化表面积: 49.85 Å^2