3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 438582
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CN1CCOC1=O
• InChI: InChI=1S/C15H19N3O3/c19-14(11-17-9-10-21-15(17)20)18-8-4-2-6-13(18)12-5-1-3-7-16-12/h1,3,5,7,13H,2,4,6,8-11H2
• InChIKey: YOVUXGCJRZMORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.292074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6195449
• LogD (pH = 7.4): 0.633635
• Log P: 0.63381785
• 摩尔折射率: 75.4349 cm^3
• 极化性: 29.534992 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.49
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3