ethyl 4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 168314
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1ccc2c(c1)n(c(n2)NC1CCN(CC1)C(=O)OCC)Cc1ccc(cc1)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
• InChIKey: MMPSFTZVUMTCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate
• 别名: 4-[[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinecarboxylic acid Ethyl Ester; N-Ethoxycarbonyl Norastemizole; Ethyl 4-[[1-[(4-Fluorophenyl)methyl]-1h-benzimidazol-2-yl]amino]piperidine-1-carboxylate; ethyl 4-((1-((4-fluorophenyl)methyl)-1h-benzimidazol-2-yl)amino)piperidine-1-carboxylate

登记号

• CAS号: 84501-68-8
• PubChem SID: 162262446
• PubChem CID: 3019916

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6885068
• LogD (pH = 7.4): 3.6546228
• Log P: 3.7371829
• 摩尔折射率: 110.4558 cm^3
• 极化性: 42.68615 Å^3
• 极化表面积: 59.39 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; Dichloromethane; Methanol

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - E891545

Intermediate in the production of antihistamines

参考文献

• Janssens, F., et al.: J. Med. Chem., 28, 1934 (1985)
• Martin, R., et al.: J. Med. Chem., 50, 6291 (1985)