3-[(tert-butylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 407450
• 分子式: C15H30N2O2
• 平均质量: 270.4109
• 单一同位素质量: 270.23072821
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(C)(C)C)CC(C)(C)C
• InChI: InChI=1S/C15H30N2O2/c1-13(2,3)11-17-9-7-8-15(19,12(17)18)10-16-14(4,5)6/h16,19H,7-11H2,1-6H3
• InChIKey: IYAKXKHUIMZKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.68
• LOG S: -2.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.5634574
• LogD (pH = 7.4): -0.44753036
• Log P: 1.6053877
• 摩尔折射率: 77.8848 cm^3
• 极化性: 30.980993 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.4586735
• 质子受体: 3
• 质子供体: 2