5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 741774
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(C(F)(F)F)ccc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-2-14-21-16(25-22-14)12-6-7-15(24)23(10-12)9-11-4-3-5-13(8-11)17(18,19)20/h3-5,8,12H,2,6-7,9-10H2,1H3
• InChIKey: UOLYTLOALVXBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-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): 3.455953
• LogD (pH = 7.4): 3.4559531
• Log P: 3.4559531
• 摩尔折射率: 86.1502 cm^3
• 极化性: 31.360016 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5