1-(2,2-dimethylpropyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 439233
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCC(C)(C)C)CC(C)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-14(2,3)10-17-11-16(20)8-7-9-18(13(16)19)12-15(4,5)6/h17,20H,7-12H2,1-6H3
• InChIKey: CTLLWSUGRBJMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0072858
• LogD (pH = 7.4): 0.04219185
• Log P: 2.173732
• 摩尔折射率: 82.2215 cm^3
• 极化性: 32.822887 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6