2-(2-oxopiperidin-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

• ChemBase编号: 675054
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CCCC1)CC(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)24-13-6-2-1-5-12(13)8-9-20-14(22)11-21-10-4-3-7-15(21)23/h1-2,5-6H,3-4,7-11H2,(H,20,22)
• InChIKey: BWNRSCPKEJZUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.737541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.427598
• LogD (pH = 7.4): 2.427598
• Log P: 2.427598
• 摩尔折射率: 76.997 cm^3
• 极化性: 30.497393 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7