ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 373163
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: C1(CN(C(=O)c2c3nccnc3ccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc2c1nccn2)Cc1ccccc1F
• InChI: InChI=1S/C24H24FN3O3/c1-2-31-23(30)24(15-17-7-3-4-9-19(17)25)11-6-14-28(16-24)22(29)18-8-5-10-20-21(18)27-13-12-26-20/h3-5,7-10,12-13H,2,6,11,14-16H2,1H3
• InChIKey: IEWWRSJRHUKBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(5-quinoxalinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6058762
• LogD (pH = 7.4): 3.6058798
• Log P: 3.6058798
• 摩尔折射率: 113.4812 cm^3
• 极化性: 44.751854 Å^3
• 极化表面积: 72.39 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: 3.84
• LOG S: -3.92
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4