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

• ChemBase编号: 504847
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc2c1nccn2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-2-31-23(30)24(15-17-6-3-7-18(25)14-17)10-5-13-28(16-24)22(29)19-8-4-9-20-21(19)27-12-11-26-20/h3-4,6-9,11-12,14H,2,5,10,13,15-16H2,1H3
• InChIKey: LQICOTKQLYZVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 4.067219
• LogD (pH = 7.4): 4.0672226
• Log P: 4.0672226
• 摩尔折射率: 118.0696 cm^3
• 极化性: 46.958534 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: -3.83
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4