ethyl 2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 318928
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: n1c(N2CCC(N3CCC(CC3)O)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C16H25N3O4/c1-2-22-15(21)14-11-23-16(17-14)19-7-3-12(4-8-19)18-9-5-13(20)6-10-18/h11-13,20H,2-10H2,1H3
• InChIKey: OEZDDBRTIUEIKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.279185
• LogD (pH = 7.4): -0.59860027
• Log P: 0.598432
• 摩尔折射率: 86.2466 cm^3
• 极化性: 32.88961 Å^3
• 极化表面积: 79.04 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: -0.02
• LOG S: -0.53
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5