1-(4-methoxyphenyl)-6,6-dimethyl-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one

• ChemBase编号: 328605
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H24N2O3S/c1-21(2)14-22(20(25)17-7-5-6-8-18(17)27-4)13-19(24)23(21)15-9-11-16(26-3)12-10-15/h5-12H,13-14H2,1-4H3
• InChIKey: ABWSXAQHCQSCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[2-(methylthio)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.253021
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.043762
• LogD (pH = 7.4): 3.043762
• Log P: 3.0437622
• 摩尔折射率: 108.7177 cm^3
• 极化性: 41.676178 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2