ethyl 4-benzyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 514064
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2ccccc2nc1C)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-3-30-24(29)25(17-20-9-5-4-6-10-20)13-15-28(16-14-25)18-23-19(2)26-21-11-7-8-12-22(21)27-23/h4-12H,3,13-18H2,1-2H3
• InChIKey: MRCFXSOVYMBYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3626244
• LogD (pH = 7.4): 3.908523
• Log P: 4.163517
• 摩尔折射率: 117.159 cm^3
• 极化性: 47.42813 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.02
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5