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

• ChemBase编号: 394856
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)CC(C)(C)C)C
• InChI: InChI=1S/C14H28N2O2/c1-6-15(5)11-14(18)8-7-9-16(12(14)17)10-13(2,3)4/h18H,6-11H2,1-5H3
• InChIKey: BDTQLUMKRLVOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4475355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0005538
• LogD (pH = 7.4): -0.5154265
• Log P: 1.291284
• 摩尔折射率: 74.1225 cm^3
• 极化性: 29.139677 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -0.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4