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

• ChemBase编号: 363255
• 分子式: C21H19F4N3O2
• 平均质量: 421.3880728
• 单一同位素质量: 421.14133974
• SMILES: n1c(noc1CN1CCC(Oc2c(F)cccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F4N3O2/c22-17-3-1-2-4-18(17)29-16-9-11-28(12-10-16)13-19-26-20(27-30-19)14-5-7-15(8-6-14)21(23,24)25/h1-8,16H,9-13H2
• InChIKey: BGYWVWPZUBIZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5515854
• LogD (pH = 7.4): 4.7999115
• Log P: 4.9045763
• 摩尔折射率: 114.1292 cm^3
• 极化性: 38.610203 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: 4.33
• LOG S: -5.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5