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

• ChemBase编号: 857265
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(O)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-2-30-24(29)25(17-19-8-4-3-5-9-19)12-14-27(15-13-25)18-20-16-23(28)21-10-6-7-11-22(21)26-20/h3-11,16H,2,12-15,17-18H2,1H3,(H,26,28)
• InChIKey: RURQOOLDILLUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.14238
• LogD (pH = 7.4): 4.433706
• Log P: 4.5604033
• 摩尔折射率: 117.0773 cm^3
• 极化性: 47.1468 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 4.82
• LOG S: -4.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5