1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(methylsulfanyl)propanoyl]piperazin-2-one

• ChemBase编号: 317743
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)CN(C(=O)CCSC)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)N1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O3S/c1-17(2)12-18(15(20)9-10-23-4)11-16(21)19(17)13-5-7-14(22-3)8-6-13/h5-8H,9-12H2,1-4H3
• InChIKey: LAQREWHHAYAMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(methylsulfanyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(methylsulfanyl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(methylthio)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.264073
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6195138
• LogD (pH = 7.4): 1.6195139
• Log P: 1.6195139
• 摩尔折射率: 92.3695 cm^3
• 极化性: 36.004356 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: 3.97
• LOG S: -2.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3