1-(3-methoxyphenyl)-5-methyl-4-[2-(phenylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 572079
• 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)CSc2ccccc2)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-15-12-22(16-7-6-8-17(11-16)25-2)19(23)13-21(15)20(24)14-26-18-9-4-3-5-10-18/h3-11,15H,12-14H2,1-2H3
• InChIKey: CNWHBOARDHYSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-[2-(phenylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-[2-(phenylsulfanyl)acetyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[(phenylthio)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.285159
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.272252
• LogD (pH = 7.4): 2.272252
• Log P: 2.272252
• 摩尔折射率: 103.0555 cm^3
• 极化性: 40.05213 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5