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

• ChemBase编号: 647144
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)CN(CC1(C)C)C(=O)CSC)c1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O3S/c1-16(2)11-17(15(20)10-22-4)9-14(19)18(16)12-5-7-13(21-3)8-6-12/h5-8H,9-11H2,1-4H3
• InChIKey: SNINLPOQAKMMFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1749452
• LogD (pH = 7.4): 1.1749452
• Log P: 1.1749452
• 摩尔折射率: 87.7685 cm^3
• 极化性: 34.169342 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: 3.7
• LOG S: -1.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2