3-hydroxy-1-(2-methoxyethyl)-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 540845
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: C1(=O)C(O)(CNCc2nocc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1nocc1
• InChI: InChI=1S/C13H21N3O4/c1-19-8-6-16-5-2-4-13(18,12(16)17)10-14-9-11-3-7-20-15-11/h3,7,14,18H,2,4-6,8-10H2,1H3
• InChIKey: QFGGYXIKHCSPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-3-{[(isoxazol-3-ylmethyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4503355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5156174
• LogD (pH = 7.4): -1.1125398
• Log P: -0.94736105
• 摩尔折射率: 72.5128 cm^3
• 极化性: 28.130007 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7