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

• ChemBase编号: 392075
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C14H20N2O2S/c1-15-7-3-4-12(13(15)17)14(18)16-8-5-11(6-9-16)10-19-2/h3-4,7,11H,5-6,8-10H2,1-2H3
• InChIKey: WFKIJYZTWFCDDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.885229
• LogD (pH = 7.4): 0.8852295
• Log P: 0.8852295
• 摩尔折射率: 79.8538 cm^3
• 极化性: 30.058235 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: 0.26
• LOG S: -2.78
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3