10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol

• ChemBase编号: 171251
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: N1=C(c2c(Sc3c1ccc(c3)O)cccc2)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C1=Nc2ccc(cc2Sc2c1cccc2)O
• InChI: InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
• InChIKey: VEGVCHRFYPFJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
• IUPAC传统名: 10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
• 别名: 11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepin-7-ol; ICI214227; 7-Hydroxy Quetiapine

登记号

• CAS号: 139079-39-3
• PubChem SID: 164227161
• PubChem CID: 132203

理论计算性质

• Acid pKa: 8.476061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9181366
• LogD (pH = 7.4): 2.3000615
• Log P: 2.3273635
• 摩尔折射率: 116.0663 cm^3
• 极化性: 43.351456 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 56-60°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H953225

A metabolite of Quetiapine, a Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic.

参考文献

• Newton, D., et al.: Drug Metab. Dispos., 23, 154 (1995)
• Tanaka, E., et al.: J. Clin. Pharm. Ther., 24, 7 (1999)