ethyl 3-[(4-fluorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 625738
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nc2n(c1)c(C)ccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c1-3-31-23(30)24(14-18-8-10-19(25)11-9-18)12-5-13-27(16-24)22(29)20-15-28-17(2)6-4-7-21(28)26-20/h4,6-11,15H,3,5,12-14,16H2,1-2H3
• InChIKey: SZOWJRXTSYFNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6467712
• LogD (pH = 7.4): 3.6516993
• Log P: 3.6517625
• 摩尔折射率: 116.7449 cm^3
• 极化性: 43.77862 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: 4.31
• LOG S: -5.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4