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

• ChemBase编号: 522892
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)C(SCC)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCSC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N2O2S/c1-4-22-14(3)17(21)19-10-9-18(16(20)12-19)11-15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: IIAWVPNQUCHXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415457
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.037195
• LogD (pH = 7.4): 2.037195
• Log P: 2.037195
• 摩尔折射率: 91.4162 cm^3
• 极化性: 35.257755 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5