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

• ChemBase编号: 660105
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-2-27-20(26)24-10-7-16(8-11-24)25-12-9-17-18(13-25)23-19(22-17)14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,22,23)
• InChIKey: QRSCTAHQCNIPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(4-chlorophenyl)-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: 12.252874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52658576
• LogD (pH = 7.4): 2.132649
• Log P: 2.467447
• 摩尔折射率: 116.3317 cm^3
• 极化性: 41.421585 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: 2.76
• LOG S: -3.38
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4