ethyl 4-{7,13-dichloro-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: 164343
• 分子式: C22H22Cl2N2O2
• 平均质量: 417.32828
• 单一同位素质量: 416.10583331
• SMILES: C1Cc2c(C(=C3CCN(CC3)C(=O)OCC)c3c1c(ccn3)Cl)ccc(c2)Cl
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3Cl)Cl)CC1
• InChI: InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-6-4-16(23)13-15(17)3-5-18-19(24)7-10-25-21(18)20/h4,6-7,10,13H,2-3,5,8-9,11-12H2,1H3
• InChIKey: LOTMYBFPXGPIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7,13-dichloro-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-{7,13-dichloro-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-(4,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester; 4-Chloro Loratadine

登记号

• CAS号: 165739-83-3
• PubChem SID: 162258478
• PubChem CID: 22621927

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.156052
• LogD (pH = 7.4): 5.1585913
• Log P: 5.158624
• 摩尔折射率: 121.7817 cm^3
• 极化性: 43.142326 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: false

详细说明

Toronto Research Chemicals - C366975

4-Chloro Loratadine is an impurity of Loratadine (L469575).

参考文献

• Zhong, D., et al.: Pharmazie, 49, 736 (1994)
• Squella, J., et al.: Talanta, 43, 2029 (1994)
• Ruperez, F., et al.: J. Pharm. Biomed. Anal., 29, 35 (1994)