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

• ChemBase编号: 711953
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)23-12-5-3-4-11(8-12)9-19-13(21)10-20-7-2-1-6-14(20)22/h3-5,8H,1-2,6-7,9-10H2,(H,19,21)
• InChIKey: WFXCPDDYGUPJBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1389368
• LogD (pH = 7.4): 2.1389365
• Log P: 2.138937
• 摩尔折射率: 72.242 cm^3
• 极化性: 28.688145 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6