13-chloro-2-[(2,2,6,6-2H4)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

• ChemBase编号: 170442
• 分子式: C19H19ClN2O
• 平均质量: 326.81996
• 单一同位素质量: 326.11859092
• SMILES: C1(=C2CCNCC2)c2c(CCc3c1ncc(c3)O)cc(cc2)Cl
• Canonical SMILES: Oc1cnc2c(c1)CCc1c(C2=C2CCNCC2)ccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2
• InChIKey: NDFMTPISBHBIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-2-[(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• IUPAC传统名: 13-chloro-2-[(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• 别名: 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-3-ol-d4; 3-Hydroxydesloratadine-d4; Sch 45581-d4; 3-Hydroxy Desloratadine-d4

登记号

• PubChem SID: 164226352
• PubChem CID: 71748976

理论计算性质

• Acid pKa: 8.818947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49522007
• LogD (pH = 7.4): 1.7305418
• Log P: 2.8889081
• 摩尔折射率: 103.0197 cm^3
• 极化性: 35.96065 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Tan Solid
• 熔点: >220°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H936752

An active labelled metabolite of Loratadine.

参考文献

• Batenhorst, R., et al.: Eur. J. Clin. Pharmacol., 31, 247 (1986)
• Hickman, D., et al.: Drug Metab. Dispos., 26, 207(1986)
• Lin, Y., et al.: Drug Metab. Dispos., 29, 368 (2001)