10-{2-[1-(2H3)methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-5λ4,10-phenothiazin-5-one

• ChemBase编号: 178575
• 分子式: C21H26N2OS2
• 平均质量: 386.57394
• 单一同位素质量: 386.14865546
• SMILES: c1ccc2c(c1)N(c1c(S2=O)ccc(c1)SC)CCC1CCCCN1C
• Canonical SMILES: CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2=O)cccc1
• InChI: InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
• InChIKey: XLDFFVBQCMLXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{2-[1-(^2H₃)methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-5λ^4,10-phenothiazin-5-one
• IUPAC传统名: 10-{2-[1-(^2H₃)methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-5λ^4,10-phenothiazin-5-one
• 别名: 10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylthio)-10H-phenothiazine-d3 5-Oxide; Thioridazine-d3 5-Oxide; Thioridazine-d3 Sulfoxide; Thioridazine-d3 5-Sulfoxide

登记号

• CAS号: 1330076-56-6
• PubChem SID: 164234485
• PubChem CID: 71752535

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2319493
• LogD (pH = 7.4): 2.9856405
• Log P: 4.095164
• 摩尔折射率: 114.8943 cm^3
• 极化性: 44.52354 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Orange Solid
• 熔点: 105-112°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T368817

A labelled metabolite of Thioridazine (THD-5-SO).

参考文献

• Niedzwiecki, D., et al.: J. Pharmacol. Exp. Ther., 250, 126 (1989)
• Eap, C., et al.: Ther. Drug Monit., 13, 356 (1989)
• Shah, P., et al.: J. Pharm. Sci., 81, 309 (1989)
• Eap, C., et al.: J. Pharm. Biomed. Anal., 11, 451 (1989)
• Blake, B., et al.: Xenobiot