methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide

• ChemBase编号: 34540
• 分子式: C19H22BrFN2O2
• 平均质量: 409.2925832
• 单一同位素质量: 408.08486817
• SMILES: c1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)C(=O)OC.Br
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)N1CCN(CC1)c1ccccc1.Br
• InChI: InChI=1S/C19H21FN2O2.BrH/c1-24-19(23)18(15-7-9-16(20)10-8-15)22-13-11-21(12-14-22)17-5-3-2-4-6-17;/h2-10,18H,11-14H2,1H3;1H
• InChIKey: HNFXRSPOJBZOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide
• IUPAC传统名: methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide
• 别名: Methyl (4-fluorophenyl)(4-phenylpiperazin-1-yl)-acetate hydrobromide

登记号

• MDL号: MFCD09837350
• PubChem SID: 160997847
• PubChem CID: 45371732

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4267142
• LogD (pH = 7.4): 3.6281376
• Log P: 3.631418
• 摩尔折射率: 91.9647 cm^3
• 极化性: 35.16446 Å^3
• 极化表面积: 32.78 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