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

• ChemBase编号: 369789
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CN(C(=O)C2CCCC2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)C1CCCC1
• InChI: InChI=1S/C18H24N2O2S/c1-13-11-19(18(22)14-7-3-4-8-14)12-17(21)20(13)15-9-5-6-10-16(15)23-2/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: ZWOGIBXMTCMLSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257728
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7356155
• LogD (pH = 7.4): 2.7356157
• Log P: 2.735616
• 摩尔折射率: 93.547 cm^3
• 极化性: 36.419285 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -2.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2