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

• ChemBase编号: 496582
• 分子式: C20H18ClF3N4O
• 平均质量: 422.8313296
• 单一同位素质量: 422.11212356
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)Cl)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N4O/c21-16-5-7-17(8-6-16)28-11-9-27(10-12-28)13-18-25-19(26-29-18)14-1-3-15(4-2-14)20(22,23)24/h1-8H,9-13H2
• InChIKey: MZESFIMMNLXULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(4-chlorophenyl)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(4-chlorophenyl)-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): 4.5362425
• LogD (pH = 7.4): 5.469284
• Log P: 5.5134606
• 摩尔折射率: 117.282 cm^3
• 极化性: 39.374886 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.33
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4