1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one

• ChemBase编号: 547110
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)C(SC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CSC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-7-13(2)9-15(8-12)10-18-5-6-19(11-16(18)20)17(21)14(3)22-4/h7-9,14H,5-6,10-11H2,1-4H3
• InChIKey: IBELWNCVXWIOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-(methylthio)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415453
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2975864
• LogD (pH = 7.4): 2.2975864
• Log P: 2.2975864
• 摩尔折射率: 91.6596 cm^3
• 极化性: 35.179764 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: 2.48
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4