ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 709232
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C1(CN(C(=O)c2cc3nccnc3cc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1C
• InChI: InChI=1S/C25H27N3O3/c1-3-31-24(30)25(16-20-8-5-4-7-18(20)2)11-6-14-28(17-25)23(29)19-9-10-21-22(15-19)27-13-12-26-21/h4-5,7-10,12-13,15H,3,6,11,14,16-17H2,1-2H3
• InChIKey: PAISZSHOTCHEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-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): 3.9765816
• LogD (pH = 7.4): 3.976599
• Log P: 3.9765992
• 摩尔折射率: 118.306 cm^3
• 极化性: 46.86111 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: 4.14
• LOG S: -3.98
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4