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

• ChemBase编号: 333709
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1nocc1)C)O
• Canonical SMILES: CN(Cc1ccon1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H27N3O3/c1-15(2,3)11-19-8-5-7-16(21,14(19)20)12-18(4)10-13-6-9-22-17-13/h6,9,21H,5,7-8,10-12H2,1-4H3
• InChIKey: KQAIGBUYMWSVHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.442423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45278984
• LogD (pH = 7.4): 0.94446486
• Log P: 1.1049664
• 摩尔折射率: 84.9063 cm^3
• 极化性: 32.896584 Å^3
• 极化表面积: 69.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.72
• 极化表面积: 69.81 Å^2