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

• ChemBase编号: 596135
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)CC(C)(C)C)C)C
• InChI: InChI=1S/C16H32N2O2/c1-13(2)10-17(6)12-16(20)8-7-9-18(14(16)19)11-15(3,4)5/h13,20H,7-12H2,1-6H3
• InChIKey: RXKFTIUOCAVAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.258388
• LogD (pH = 7.4): -0.1888066
• Log P: 2.1787791
• 摩尔折射率: 83.1181 cm^3
• 极化性: 32.822887 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.32
• LOG S: -1.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5