2-[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethoxy]ethan-1-ol

• ChemBase编号: 168806
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)CCOCCOCCO)c1ccccc1)Cl
• Canonical SMILES: OCCOCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2
• InChIKey: VUFOCTSXHUWGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethoxy]ethan-1-ol
• IUPAC传统名: etodroxizine
• 别名: 2-[2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethoxy]ethanol; 1-(p-Chlorobenzhydryl)-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperazine; 2-[2-[2-[4-(p-Chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]ethoxy]ethanol; Etodroxyzine; Hydrochlorbenzethylamine; Etodroxizine

登记号

• CAS号: 17692-34-1
• PubChem SID: 162262938
• PubChem CID: 63345

理论计算性质

• Acid pKa: 15.121156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0736052
• LogD (pH = 7.4): 2.8080828
• Log P: 3.365994
• 摩尔折射率: 118.1177 cm^3
• 极化性: 46.360615 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E933120

Etodroxizine is a piperazine antihistimine.

参考文献

• Wolffgramm, J. et al.: Arzneim.-Forsch., 38, 885 (1988)
• Maurer, H. et al.: Fres. Zeitsch. Anal. Chem., 331, 744 (1988)