ethyl 4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 642499
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-2-26-19(25)23-9-5-15(6-10-23)24-11-7-16-17(13-24)22-18(21-16)14-4-3-8-20-12-14/h3-4,8,12,15H,2,5-7,9-11,13H2,1H3,(H,21,22)
• InChIKey: LERIQLXBZYIJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.965926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2491658
• LogD (pH = 7.4): 0.34419945
• Log P: 0.64573
• 摩尔折射率: 109.37 cm^3
• 极化性: 38.65886 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.89
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4