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

• ChemBase编号: 575861
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(O)c2c(n1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H30N2O4/c1-3-32-25(30)26(17-19-7-6-8-21(15-19)31-2)11-13-28(14-12-26)18-20-16-24(29)22-9-4-5-10-23(22)27-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,27,29)
• InChIKey: PPSIYGADKPOMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0107307
• LogD (pH = 7.4): 4.282734
• Log P: 4.4027324
• 摩尔折射率: 123.5405 cm^3
• 极化性: 49.644424 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: 4.74
• LOG S: -4.09
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5