4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-2-phenylpiperazine

• ChemBase编号: 771079
• 分子式: C19H20F4N2
• 平均质量: 352.3691128
• 单一同位素质量: 352.15626153
• SMILES: C(c1cc(c(CN2CC(N(CC2)C)c2ccccc2)cc1)F)(F)(F)F
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C19H20F4N2/c1-24-9-10-25(13-18(24)14-5-3-2-4-6-14)12-15-7-8-16(11-17(15)20)19(21,22)23/h2-8,11,18H,9-10,12-13H2,1H3
• InChIKey: JWTOCCWKJCWSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-2-phenylpiperazine
• 别名: 4-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.004849
• LogD (pH = 7.4): 3.7772725
• Log P: 4.5665526
• 摩尔折射率: 91.1237 cm^3
• 极化性: 33.935535 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.31
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4