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

• ChemBase编号: 253044
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: n1c(noc1CN1CCNCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)CN1CCNCC1)(F)F
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)11-3-1-2-10(8-11)13-19-12(22-20-13)9-21-6-4-18-5-7-21/h1-3,8,18H,4-7,9H2
• InChIKey: KMGMZEJFRXZZCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691315
• PubChem SID: 164308954
• PubChem CID: 16227584

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6644304
• LogD (pH = 7.4): 0.7362362
• Log P: 2.5450525
• 摩尔折射率: 86.684 cm^3
• 极化性: 28.340134 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.215

产品相关信息

• 纯度: 95%