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

• ChemBase编号: 831140
• 分子式: C20H18ClF3N4O
• 平均质量: 422.8313296
• 单一同位素质量: 422.11212356
• SMILES: n1c(noc1CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N4O/c21-16-5-1-3-14(11-16)19-25-18(29-26-19)13-27-7-9-28(10-8-27)17-6-2-4-15(12-17)20(22,23)24/h1-6,11-12H,7-10,13H2
• InChIKey: PMTCJYLWGITONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5580974
• LogD (pH = 7.4): 5.4715986
• Log P: 5.5134606
• 摩尔折射率: 117.282 cm^3
• 极化性: 39.388893 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: 4.66
• LOG S: -5.33
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4