5-(1,2-oxazolidine-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 521872
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C(=O)CCC(C(=O)N2OCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCO1
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)14-4-1-3-12(9-14)10-21-11-13(5-6-15(21)23)16(24)22-7-2-8-25-22/h1,3-4,9,13H,2,5-8,10-11H2
• InChIKey: WUATVHFPPRCBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2-oxazolidine-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(1,2-oxazolidine-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(2-isoxazolidinylcarbonyl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7495562
• LogD (pH = 7.4): 1.7495563
• Log P: 1.7495563
• 摩尔折射率: 84.29 cm^3
• 极化性: 31.60683 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3