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

• ChemBase编号: 681723
• 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(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)CC(C)(C)C)C
• InChI: InChI=1S/C15H30N2O2/c1-12(2)9-16-10-15(19)7-6-8-17(13(15)18)11-14(3,4)5/h12,16,19H,6-11H2,1-5H3
• InChIKey: PZOLWHWQNLWUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.39498
• LogD (pH = 7.4): -0.40869582
• Log P: 1.7957312
• 摩尔折射率: 77.8234 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5