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

• ChemBase编号: 780205
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: n1c(noc1CN1CCN(CC1)C1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCN(CC1)C1CCCC1)(F)F
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)15-7-5-14(6-8-15)18-23-17(27-24-18)13-25-9-11-26(12-10-25)16-3-1-2-4-16/h5-8,16H,1-4,9-13H2
• InChIKey: FAKMYYGPQVYMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3223214
• LogD (pH = 7.4): 3.102102
• Log P: 4.2292705
• 摩尔折射率: 108.3919 cm^3
• 极化性: 36.740047 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.05
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4