(2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol

• ChemBase编号: 66470
• 分子式: C24H24F2N2O
• 平均质量: 394.4569664
• 单一同位素质量: 394.18566984
• SMILES: C(O)c1c(cccc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: OCc1ccccc1N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C24H24F2N2O/c25-21-9-5-18(6-10-21)24(19-7-11-22(26)12-8-19)28-15-13-27(14-16-28)23-4-2-1-3-20(23)17-29/h1-12,24,29H,13-17H2
• InChIKey: JSFGZPUFCTXDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
• IUPAC传统名: (2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
• 别名: (2-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)phenyl)methanol; (2-{4-[Bis(4-fluorophenyl)methyl]-piperazin-1-yl}phenyl)methanol; (2-{4-[Bis(4-fluorophenyl)Methyl]piperazin-1-yl}phenyl)Methanol

登记号

• CAS号: 914349-61-4
• MDL号: MFCD06797786
• PubChem SID: 162032208
• PubChem CID: 45036863

理论计算性质

• Acid pKa: 14.966599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6223776
• LogD (pH = 7.4): 4.854818
• Log P: 4.955177
• 摩尔折射率: 112.6808 cm^3
• 极化性: 42.409557 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%