ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 673483
• 分子式: C24H23F2N3O3
• 平均质量: 439.4545264
• 单一同位素质量: 439.17074805
• SMILES: C1(CN(C(=O)c2c3nccnc3ccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc2c1nccn2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2N3O3/c1-2-32-23(31)24(14-16-7-8-17(25)13-19(16)26)9-4-12-29(15-24)22(30)18-5-3-6-20-21(18)28-11-10-27-20/h3,5-8,10-11,13H,2,4,9,12,14-15H2,1H3
• InChIKey: JVDDIZLDKKXSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 3.748578
• LogD (pH = 7.4): 3.7485816
• Log P: 3.7485816
• 摩尔折射率: 113.6976 cm^3
• 极化性: 44.44538 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: 3.98
• LOG S: -4.18
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4