1-(4-methoxyphenyl)-4-(4,4,4-trifluorobutyl)piperazine

• ChemBase编号: 750462
• 分子式: C15H21F3N2O
• 平均质量: 302.3352496
• 单一同位素质量: 302.16059796
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C15H21F3N2O/c1-21-14-5-3-13(4-6-14)20-11-9-19(10-12-20)8-2-7-15(16,17)18/h3-6H,2,7-12H2,1H3
• InChIKey: NQFDGLIRXJUISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(4,4,4-trifluorobutyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(4,4,4-trifluorobutyl)piperazine
• 别名: 1-(4-methoxyphenyl)-4-(4,4,4-trifluorobutyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2178301
• LogD (pH = 7.4): 2.8850114
• Log P: 3.2847986
• 摩尔折射率: 77.6568 cm^3
• 极化性: 28.722818 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.07
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4