2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 165535
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2
• InChIKey: OXBBIHZWNDPBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: decloxizine
• 别名: 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol Hydrochloride; 1-[2-(2-Hydroxyethoxy)ethyl]-4-α-phenylbenzyldiethylenediamine Dihydrochloride; Autokar; Hydroxydiethylphenamine; Rescupal; UCB 1402; Decloxizine Dihydrochloride; 2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol

登记号

• CAS号: 3733-63-9; 13073-96-6
• PubChem SID: 162259668
• PubChem CID: 71135

理论计算性质

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.103930704
• LogD (pH = 7.4): 1.8770094
• Log P: 2.808925
• 摩尔折射率: 102.2694 cm^3
• 极化性: 40.15324 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

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - D226850

Hydroxyzine (H996500) impurity.

参考文献

• Lulling, J., et al.: Medicina Pharmacol. Exp., 16 48 (1967)