2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](2H8)piperazin-1-yl}ethoxy)ethan-1-ol

• ChemBase编号: 171466
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: c1(ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCOCCO)Cl
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
• InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-yl}ethoxy)ethanol
• 别名: 2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl-d8]ethoxy]ethanol; 1-(p-Chloro-α-phenylbenzyl)-4-[2-(2-hydroxyethoxy)ethyl)]piperazine-d8; Hydroxizine-d8; Hydroxyzin-d8; Tran-Q-d8; Tranquizine-d8; NSC 169188-d8; Hydroxyzine-d8See: H996502; 2-[2-[4-[(4-Chlorophenyl)-phenylmethyl]-1-piperazinyl-d8]ethoxy]ethanol Dihydrochloride; Alamon-d8; Atarax-d8; Aterax-d8; Durrax-d8; Orgatrax-d8; Quiess-d8; Hydroxyzine-d8 Dihydrochloride

登记号

• PubChem SID: 164227376
• PubChem CID: 45039540

理论计算性质

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1205807
• LogD (pH = 7.4): 2.8550582
• Log P: 3.4129696
• 摩尔折射率: 107.0742 cm^3
• 极化性: 41.987385 Å^3
• 极化表面积: 35.94 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: Methanol; Water
• 外观: Off-White Solid; Yellow Oil
• 熔点: 176-179°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H996497

H1 receptor antagonist. Anxiolytic. Antihistaminic.

Toronto Research Chemicals - H996502

H1 receptor antagonist. Anxiolytic. Antihistaminic.

参考文献

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Tsau, J., et al.: Anal. Profiles Drug Subs., 7, 319 (1978)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Tsau, J., et al.: Anal. Profiles Drug Subs., 7, 319 (1978)