ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 434033
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H21N3O4/c1-3-23-15(21)13-11-24-16(19-13)20-8-6-17(22,7-9-20)14-5-4-12(2)10-18-14/h4-5,10-11,22H,3,6-9H2,1-2H3
• InChIKey: ZNBRSSWNKJDEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.39752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9828771
• LogD (pH = 7.4): 2.0997336
• Log P: 1.901467
• 摩尔折射率: 87.81 cm^3
• 极化性: 33.337166 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5