1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine

• ChemBase编号: 165628
• 分子式: C24H29NO2
• 平均质量: 363.49256
• 单一同位素质量: 363.21982917
• SMILES: c1c(c(cc2c1C=C(C2)CC1CCN(CC1)Cc1ccccc1)OC)OC
• Canonical SMILES: COc1cc2C=C(Cc2cc1OC)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H29NO2/c1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-7,13,15-16,18H,8-12,14,17H2,1-2H3
• InChIKey: WEXHLNQRFRJSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine
• IUPAC传统名: 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine
• 别名: 4-[(5,6-Dimethoxy-1H-inden-2-yl)methyl]-1-(phenylmethyl)piperidine; 1-Benzyl-4-(5,6-dimethoxy-1H-2-indenylmethyl)piperidine; Donepezil Impurity; Dehydrodeoxy Donepezil (Donepezil Impurity)

登记号

• CAS号: 120013-45-8
• PubChem SID: 162259761
• PubChem CID: 10498951

理论计算性质

• Acid pKa: 18.517134
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4296259
• LogD (pH = 7.4): 2.8206656
• Log P: 4.773462
• 摩尔折射率: 112.1523 cm^3
• 极化性: 43.314903 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 101-103

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D229535

An impurity of Donepezil.

参考文献

• Dooley, M., et al.: Drugs Aging, 16, 199 (2000)
• Gotti, R., et al.: J. Pharm. Biomed. Anal., 24, 863 (2000)
• Gotti, R., et al.: Anal. Bioanal. Chem., 377, 875 (2000)