1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 520994
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(oc(nn1)C1CC1)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)c1nnc(o1)C1CC1)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)12-2-1-3-14(10-12)24-13-6-8-23(9-7-13)16-22-21-15(25-16)11-4-5-11/h1-3,10-11,13H,4-9H2
• InChIKey: CDOJQGQQHCASJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1798997
• LogD (pH = 7.4): 3.1799
• Log P: 3.1799002
• 摩尔折射率: 86.6833 cm^3
• 极化性: 31.25291 Å^3
• 极化表面积: 51.39 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: 2.55
• LOG S: -5.67
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5