1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 577425
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)CC(C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-13(2,3)10-15-7-4-6-14(18,12(15)17)11-16-8-5-9-19-16/h18H,4-11H2,1-3H3
• InChIKey: VRHKHTLWHAQPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.36211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43585038
• LogD (pH = 7.4): 0.4359695
• Log P: 0.43597582
• 摩尔折射率: 73.2225 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -0.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4