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

• ChemBase编号: 404433
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: n1c(noc1CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1ccccc1
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)Cc1onc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C21H20F3N3O2/c22-21(23,24)16-7-4-8-18(13-16)28-17-9-11-27(12-10-17)14-19-25-20(26-29-19)15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
• InChIKey: QYIKFIZGXPEEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-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): 3.2961602
• LogD (pH = 7.4): 4.62601
• Log P: 4.7576056
• 摩尔折射率: 113.9128 cm^3
• 极化性: 38.838512 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.82
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5