N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 559801
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C16H22N2O2S/c1-17(11-13-6-5-7-14(10-13)21-2)16(20)12-18-9-4-3-8-15(18)19/h5-7,10H,3-4,8-9,11-12H2,1-2H3
• InChIKey: CEWZBMUYZSEVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465954
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5597185
• LogD (pH = 7.4): 1.5597185
• Log P: 1.5597185
• 摩尔折射率: 86.8273 cm^3
• 极化性: 33.470566 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: 1.7
• LOG S: -2.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5