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

• ChemBase编号: 695450
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H23N3O5/c1-2-22-14(20)11-10-23-15(16-11)18-4-3-12(13(19)9-18)17-5-7-21-8-6-17/h10,12-13,19H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: YZDVDWFEPKMDSE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.203455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65615124
• LogD (pH = 7.4): 0.49200267
• Log P: 0.3715773
• 摩尔折射率: 82.6939 cm^3
• 极化性: 31.799654 Å^3
• 极化表面积: 88.27 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: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: 0.12
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5