3-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 591996
• 分子式: C19H37N3O3
• 平均质量: 355.51538
• 单一同位素质量: 355.28349206
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1(CCOCC1)N(C)C)CC(C)(C)C
• InChI: InChI=1S/C19H37N3O3/c1-17(2,3)15-22-10-6-7-19(24,16(22)23)14-20-13-18(21(4)5)8-11-25-12-9-18/h20,24H,6-15H2,1-5H3
• InChIKey: CPLZQQASRRQMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.458615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1889572
• LogD (pH = 7.4): -1.7649379
• Log P: 0.45502737
• 摩尔折射率: 100.4634 cm^3
• 极化性: 39.841343 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7