ethyl 4-{15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

• ChemBase编号: 165518
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: C1Cc2c(C(=C3CCN(CC3)C(=O)OCC)c3c1cccn3)c(ccc2)Cl
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ncccc3CCc3c2c(Cl)ccc3)CC1
• InChI: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-13-10-16(11-14-25)20-19-15(5-3-7-18(19)23)8-9-17-6-4-12-24-21(17)20/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: WASLTRDXLVUPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{15-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{15-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• 别名: 4-(10-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester; Ethyl 4-(10-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxyate; 8-Dechloro-10-chloro Loratadine

登记号

• PubChem SID: 162259651
• PubChem CID: 71315242

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.530647
• LogD (pH = 7.4): 4.554269
• Log P: 4.5545793
• 摩尔折射率: 116.9769 cm^3
• 极化性: 41.263172 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D226335

Loratadine (L469575) impurity.

参考文献

• Bruttmann, G., et al.: J. Allergy Clin. Immunol., 83, 411 (1989)
• Haria, M., et al.: Drugs, 48, 617 (1994)