(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro(1,2,3-13C3)-1H-inden-1-one

• ChemBase编号: 161514
• 分子式: C24H27NO3
• 平均质量: 380.45404451
• 单一同位素质量: 380.20915824
• SMILES: c1c(c(cc2c1[13C](=O)/[13C](=C\C1CCN(CC1)Cc1ccccc1)/[13CH2]2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[13CH2]/[13C](=C/C1CCN(CC1)Cc1ccccc1)/[13C]2=O
• InChI: InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12-/i13+1,20+1,24+1
• InChIKey: LPMOTUSFDTTWJL-KUBYRKBPSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro(1,2,3-^1^3C₃)-1H-inden-1-one
• IUPAC传统名: (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy(1,2,3-^1^3C₃)-3H-inden-1-one
• 别名: 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-1H-inden-1-one-13C3; 2-(1-Benzylpiperidin-4-ylmethylidene)-5,6-dimethoxyindan-1-one-13C3; Dehydro Donepezil-13C3; 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-ylidene)methyl]piperidine-13C3

登记号

• PubChem SID: 162255649
• PubChem CID: 71313810

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0594394
• LogD (pH = 7.4): 2.775331
• Log P: 4.0583205
• 摩尔折射率: 112.9906 cm^3
• 极化性: 43.26069 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Solid

详细说明

Toronto Research Chemicals - B276142

A labelled impurity of Donepezil (D531750); an intermediate as an anti-Alzheimer's agent.

参考文献

• Enz, A., et al.: Prog. Brain Res., 98, 431 (1993)
• Sugimoto, H., et al.: J. Med. Chem., 38, 4821 (1993)
• Contreras, J., et al.: J. Med. Chem., 42, 730 (1993)
• Dooley, M., et al.: Drugs Aging, 16, 199 (1993)
• Reddy, K., et al.: J. Pharm. Biomed. Anal., 35,