2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

• ChemBase编号: 164015
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c1c(ccc(c1)[C@H](N1CCN(CC1)CCOCC(=O)O)c1ccccc1)Cl
• Canonical SMILES: OC(=O)COCCN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
• InChIKey: ZKLPARSLTMPFCP-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
• IUPAC传统名: (-)-cetirizine
• 别名: 2-[2-[4-[(R)-(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic Acid Dihydrochloride; (-)-Cetirizine Dihydrochloride; Levocetirizine Dihydrochloride; (R)-Cetirizine Dihydrochloride

登记号

• CAS号: 130018-77-8
• PubChem SID: 162258150
• PubChem CID: 1549000

理论计算性质

• Acid pKa: 3.596631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86074764
• LogD (pH = 7.4): 0.74475133
• Log P: 0.8598093
• 摩尔折射率: 106.8665 cm^3
• 极化性: 41.878716 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: 205-208°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C281106

A nonsedating type histamine H1-receptor antagonist. A major metabolite of Hydroxyzine. Pharmacological activity resides primarily in the (R)-isomer. Antihystaminic.

参考文献

• De Vos, C., et al.: Ann. Allergy, 59, 278 (1987)
• Juhlin, L., et al.: J. Allergy Clin. Immunol., 80, 599 (1987)
• Fadel, R., et al.: Clin. Allergy, 17, 373 (1987)
• Gengo, F.M., et al.: Clin. Pharmacol. Ther., 42, 265 (1987)