1-(3-chloro-4-fluorophenyl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 834012
• 分子式: C14H16ClFN4O
• 平均质量: 310.7544432
• 单一同位素质量: 310.09966705
• SMILES: c1(oc(nn1)CC)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H16ClFN4O/c1-2-13-17-18-14(21-13)20-7-5-19(6-8-20)10-3-4-12(16)11(15)9-10/h3-4,9H,2,5-8H2,1H3
• InChIKey: FRROPTPCFXRNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(3-chloro-4-fluorophenyl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0555575
• LogD (pH = 7.4): 3.0555663
• Log P: 3.0555663
• 摩尔折射率: 81.5229 cm^3
• 极化性: 29.2327 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3