8-chloro-10-{3-[4-methyl(2H8)piperazin-1-yl]propyl}-10H-phenothiazin-3-ol

• ChemBase编号: 171156
• 分子式: C20H24ClN3OS
• 平均质量: 389.94206
• 单一同位素质量: 389.13286108
• SMILES: c1c(cc2c(c1)N(c1c(S2)ccc(c1)Cl)CCCN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CCCN1c2cc(Cl)ccc2Sc2c1ccc(c2)O
• InChI: InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3
• InChIKey: BRUHMTGXYBUCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-10-{3-[4-methyl(^2H₈)piperazin-1-yl]propyl}-10H-phenothiazin-3-ol
• IUPAC传统名: 8-chloro-10-{3-[4-methyl(^2H₈)piperazin-1-yl]propyl}phenothiazin-3-ol
• 别名: 8-Chloro-10-[3-(4-methyl-1-piperazinyl-d8)propyl]-10H-phenothiazin-3-ol; 7-Hydroxy Prochlorperazine-d8

登记号

• PubChem SID: 164227066
• PubChem CID: 71749283

理论计算性质

• Acid pKa: 10.117203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2851344
• LogD (pH = 7.4): 3.0500574
• Log P: 3.95183
• 摩尔折射率: 111.7873 cm^3
• 极化性: 42.887844 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H952327

A labelled metabolite of Prochlorperazine.

参考文献

• Finn, A., et al.: J. Clin. Pharmacol., 45, 1383 (2005)