ethyl 4-[(4-methoxyphenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 506809
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c2nccnc2ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc2c1nccn2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N3O4/c1-3-32-24(30)25(17-18-7-9-19(31-2)10-8-18)11-15-28(16-12-25)23(29)20-5-4-6-21-22(20)27-14-13-26-21/h4-10,13-14H,3,11-12,15-17H2,1-2H3
• InChIKey: HLQRUSCKAUPCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(5-quinoxalinylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1495955
• LogD (pH = 7.4): 3.149599
• Log P: 3.149599
• 摩尔折射率: 119.882 cm^3
• 极化性: 47.613056 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.65
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 4