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

• ChemBase编号: 402396
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)c1nnc(o1)C1CCC1)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)13-5-2-6-14(11-13)23-7-9-24(10-8-23)16-22-21-15(25-16)12-3-1-4-12/h2,5-6,11-12H,1,3-4,7-10H2
• InChIKey: MQJOUQQAEXAEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-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): 3.710329
• LogD (pH = 7.4): 3.7104952
• Log P: 3.7104974
• 摩尔折射率: 89.8487 cm^3
• 极化性: 31.67458 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4