ethyl 4-[(4-chlorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 571144
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1nc2n(c1)c(C)ccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-3-31-23(30)24(15-18-7-9-19(25)10-8-18)11-13-27(14-12-24)22(29)20-16-28-17(2)5-4-6-21(28)26-20/h4-10,16H,3,11-15H2,1-2H3
• InChIKey: QSPMPZURGCJFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9522052
• LogD (pH = 7.4): 3.9571345
• Log P: 3.9571977
• 摩尔折射率: 121.4873 cm^3
• 极化性: 45.975647 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4