4-[2-(ethylsulfanyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 389203
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)C(SCC)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCSC(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H22N2O2S/c1-4-21-13(3)16(20)17-9-10-18(15(19)11-17)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3
• InChIKey: DBQBNDOIKDZKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylsulfanyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(ethylsulfanyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(ethylthio)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304716
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9706804
• LogD (pH = 7.4): 1.9706804
• Log P: 1.9706804
• 摩尔折射率: 86.5812 cm^3
• 极化性: 33.407127 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4