tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 66055
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(n(c2c1nccc2)C1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1cccn2)OC(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-19-15-14(6-5-9-18-15)21(12)13-7-10-20(11-8-13)16(22)23-17(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: SRMOLHUEKZRXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{2-methylimidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• 别名: tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate; tert-Butyl 4-{2-methyl-1H-imidazo[4,5-b]-pyridin-1-yl}piperidine-1-carboxylate

登记号

• MDL号: MFCD22126124
• PubChem SID: 162031794
• PubChem CID: 66545134

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6331152
• LogD (pH = 7.4): 1.640434
• Log P: 1.6405282
• 摩尔折射率: 88.8733 cm^3
• 极化性: 34.44512 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 200 °C; 197-200°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%