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

• ChemBase编号: 613344
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(O)c2c(n1)cccc2)C(=O)OCC
• InChI: InChI=1S/C21H28N2O4/c1-3-27-20(25)21(10-13-26-2)8-11-23(12-9-21)15-16-14-19(24)17-6-4-5-7-18(17)22-16/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,24)
• InChIKey: PMNFKAHKDZOXCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.02768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3209401
• LogD (pH = 7.4): 2.5317855
• Log P: 2.6330473
• 摩尔折射率: 103.6622 cm^3
• 极化性: 41.89562 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 3.02
• LOG S: -2.95
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5