1-methyl-3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 781896
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-15-5-3-4-12(13(15)18)14(19)17-8-6-16(7-9-17)10-11-20-2/h3-5H,6-11H2,1-2H3
• InChIKey: DQWAWISMCSPOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-3-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.10535236
• Log P: 0.107679285
• 摩尔折射率: 83.8079 cm^3
• 极化性: 31.58724 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5957768

Provided by Chembridge

• Log P: -0.37
• LOG S: -2.35
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0