13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate

• ChemBase编号: 166340
• 分子式: C19H19ClN2O
• 平均质量: 326.81996
• 单一同位素质量: 326.11859092
• SMILES: C1(=C2CCNCC2)c2c(CCc3c1[n+](ccc3)[O-])cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)[n+]([O-])ccc1
• InChI: InChI=1S/C19H19ClN2O/c20-16-5-6-17-15(12-16)4-3-14-2-1-11-22(23)19(14)18(17)13-7-9-21-10-8-13/h1-2,5-6,11-12,21H,3-4,7-10H2
• InChIKey: ZTRQZDOHUHWANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• IUPAC传统名: 13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• 别名: 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine 1-Oxide; Desloratadine N-Oxide

登记号

• CAS号: 169253-26-3
• PubChem SID: 162260473
• PubChem CID: 18715187

理论计算性质

• LogD (pH = 7.4): 0.47904146
• Log P: 2.7601187
• 摩尔折射率: 104.9463 cm^3
• 极化性: 35.815468 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.43935314

详细说明

Toronto Research Chemicals - D290260

A degradation product of Desloratadine. Desloratadine impurity.

参考文献

• ,Billah., et al.: Lipids, 26, 1172 (1991)
• Piwinski., et al.: J. Med. Chem., 34(1991)
• 457 (1991)