1-(2-bromoethyl)-4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine

• ChemBase编号: 169207
• 分子式: C23H24BrF3N2S
• 平均质量: 497.4142696
• 单一同位素质量: 496.07956644
• SMILES: c1cccc2c1/C(=C/CCN1CCN(CC1)CCBr)/c1c(S2)ccc(c1)C(F)(F)F
• Canonical SMILES: BrCCN1CCN(CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C23H24BrF3N2S/c24-9-11-29-14-12-28(13-15-29)10-3-5-18-19-4-1-2-6-21(19)30-22-8-7-17(16-20(18)22)23(25,26)27/h1-2,4-8,16H,3,9-15H2/b18-5-
• InChIKey: MJXDOOJJFLVYCF-DVZOWYKESA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-bromoethyl)-4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine
• IUPAC传统名: 1-(2-bromoethyl)-4-{3-[(9Z)-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazine
• 别名: cis-(Z)-Flupentixol Bromide, Dihydrobromide

登记号

• PubChem SID: 162263339
• PubChem CID: 6258967

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.101339
• LogD (pH = 7.4): 5.714324
• Log P: 6.036875
• 摩尔折射率: 134.2037 cm^3
• 极化性: 46.407215 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethylformamide; Ethanol; Methanol
• 外观: White Powder

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F597950

A derivative of Flupentixol.