10-[3-(4-methylpiperazin-1-yl)propyl]-10H-5λ4,10-phenothiazin-5-one

• ChemBase编号: 176364
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1ccc2c(c1)N(c1c(S2=O)cccc1)CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)25(24)20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3
• InChIKey: QGGFCTLXKUUQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(4-methylpiperazin-1-yl)propyl]-10H-5λ^4,10-phenothiazin-5-one
• IUPAC传统名: 10-[3-(4-methylpiperazin-1-yl)propyl]-5λ^4,10-phenothiazin-5-one
• 别名: 10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazine 5-Oxide; Perazine Sulphoxide; Perazine Sulfoxide

登记号

• CAS号: 20627-44-5
• PubChem SID: 164232274
• PubChem CID: 159893

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31530696
• LogD (pH = 7.4): 1.4568053
• Log P: 2.403933
• 摩尔折射率: 106.3733 cm^3
• 极化性: 41.16631 Å^3
• 极化表面积: 26.79 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 - P285820

Main metabolite of Perazine (P285800).

参考文献

• Breyer, U., et al.: Biochem. Pharmacol., 26, 1275 (1977)
• Schley, J., et al.: J. Pharm. Pharmacol., 39, 132 (1977)
• Daniel, W., et al.: J. Pharm. Pharmacol., 52, 1473 (1977)