N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 360446
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CCCC1)CC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H24N2O2S/c1-14-6-2-3-7-15(14)13-22-11-9-18-16(20)12-19-10-5-4-8-17(19)21/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,20)
• InChIKey: OWPLZZZJSZMAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.665939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9098378
• LogD (pH = 7.4): 1.9098378
• Log P: 1.9098378
• 摩尔折射率: 91.388 cm^3
• 极化性: 35.25677 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7