ethyl 3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 379724
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: C1(CN(C(=O)c2cc3nccnc3cc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)nccn2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-2-31-23(30)24(15-17-5-3-6-19(25)13-17)9-4-12-28(16-24)22(29)18-7-8-20-21(14-18)27-11-10-26-20/h3,5-8,10-11,13-14H,2,4,9,12,15-16H2,1H3
• InChIKey: FIRDFXTUIIVHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(6-quinoxalinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.067205
• LogD (pH = 7.4): 4.067222
• Log P: 4.0672226
• 摩尔折射率: 118.0696 cm^3
• 极化性: 46.95414 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: 4.41
• LOG S: -4.04
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4