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

• ChemBase编号: 675878
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-27-20(26)24-9-6-16(7-10-24)25-11-8-17-18(13-25)23-19(22-17)14-4-3-5-15(21)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H,22,23)
• InChIKey: BMLWGYRSTUNHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(3-fluorophenyl)-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: 12.171289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09160521
• LogD (pH = 7.4): 1.6868206
• Log P: 2.0061045
• 摩尔折射率: 111.7433 cm^3
• 极化性: 39.21913 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.15
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4