2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 167717
• 分子式: C23H27F3N2OS
• 平均质量: 436.5334896
• 单一同位素质量: 436.17961915
• SMILES: c1cccc2c1C(c1c(S2)ccc(c1)C(F)(F)F)CCCN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CCCC1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4,6-8,16,18,29H,3,5,9-15H2
• InChIKey: KQKMVCKAKBHVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)ethanol
• 别名: 4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-yl]propyl]-1-piperazineethanol; 4-[3-[2-(Trifluoromethyl)thioxanthen-9-yl]propyl]-1-piperazineethanol; Dihydro Flupentixol

登记号

• CAS号: 14141-25-4
• PubChem SID: 162261850
• PubChem CID: 71316198

理论计算性质

• Acid pKa: 15.593098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8458253
• LogD (pH = 7.4): 3.588823
• Log P: 4.7636337
• 摩尔折射率: 118.1435 cm^3
• 极化性: 44.439587 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449570

Dihydro Flupentixol is an impurity and potential metabolite of the neuroleptic agent Flupentixol (F597980).

参考文献

• Maurer, H. et al.: J. Chrom. Biomed. Appl., 306, 125 (1984)