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

• ChemBase编号: 165837
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: c1c(c(cc2c1C=C(C2)CC1CCN(CC1)C(=O)OC(C)(C)C)OC)OC
• Canonical SMILES: COc1cc2C=C(Cc2cc1OC)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-8-6-15(7-9-23)10-16-11-17-13-19(25-4)20(26-5)14-18(17)12-16/h11,13-15H,6-10,12H2,1-5H3
• InChIKey: RGIBINMSCSMSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine-1-carboxylate
• 别名: 1-Deoxo-1,2-dehydro-N-desbenzyl-N-tert-butyloxycarbonyl Donepezil

登记号

• PubChem SID: 162259970
• PubChem CID: 71315417

理论计算性质

• Acid pKa: 18.51713
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9491336
• LogD (pH = 7.4): 3.9491336
• Log P: 3.9491336
• 摩尔折射率: 107.2401 cm^3
• 极化性: 41.416985 Å^3
• 极化表面积: 48.0 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D231560

Donepezil (D531750) derivative.