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

• ChemBase编号: 533765
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2ccccc2nc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-4-32-25(30)26(17-20-8-7-9-21(16-20)31-3)12-14-29(15-13-26)18-24-19(2)27-22-10-5-6-11-23(22)28-24/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: BFTRJENFUANJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.231653
• LogD (pH = 7.4): 3.7629194
• Log P: 4.0058455
• 摩尔折射率: 123.6222 cm^3
• 极化性: 49.922955 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.65
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5