ethyl 1-[(6-ethoxyquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 344363
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc2c(n1)ccc(c2)OCC)C(=O)OCC
• InChI: InChI=1S/C23H32N2O4/c1-4-28-20-8-9-21-18(16-20)6-7-19(24-21)17-25-13-10-23(11-14-25,12-15-27-3)22(26)29-5-2/h6-9,16H,4-5,10-15,17H2,1-3H3
• InChIKey: CHXZKZDVOADWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-ethoxyquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-ethoxyquinolin-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-ethoxy-2-quinolinyl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3611873
• LogD (pH = 7.4): 2.8926446
• Log P: 3.1357493
• 摩尔折射率: 112.8931 cm^3
• 极化性: 45.653297 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.01
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5