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

• ChemBase编号: 717932
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(C(F)(F)F)ccc2)onc1C(C)C
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H20F3N3O2/c1-11(2)16-22-17(26-23-16)13-6-7-15(25)24(10-13)9-12-4-3-5-14(8-12)18(19,20)21/h3-5,8,11,13H,6-7,9-10H2,1-2H3
• InChIKey: IKWPHSOCUHRRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(3-isopropyl-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): 3.9926145
• LogD (pH = 7.4): 3.9926145
• Log P: 3.9926145
• 摩尔折射率: 90.7247 cm^3
• 极化性: 33.171734 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: 2.54
• LOG S: -4.05
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5