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

• ChemBase编号: 519566
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1nocc1
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1ccon1)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-14(2,3)11-18-7-4-6-15(20,13(18)19)10-16-9-12-5-8-21-17-12/h5,8,16,20H,4,6-7,9-11H2,1-3H3
• InChIKey: SWELMBSVBQKHST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8463382
• LogD (pH = 7.4): 0.5567396
• Log P: 0.72191846
• 摩尔折射率: 79.6116 cm^3
• 极化性: 31.061686 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.71
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6