N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-methoxy-2-methylpropanamide

• ChemBase编号: 685769
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: C(=O)(NCC1CCN(CC(C)(C)C)CC1)C(OC)(C)C
• Canonical SMILES: COC(C(=O)NCC1CCN(CC1)CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-15(2,3)12-18-9-7-13(8-10-18)11-17-14(19)16(4,5)20-6/h13H,7-12H2,1-6H3,(H,17,19)
• InChIKey: HMOPAJYWIKRZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-methoxy-2-methylpropanamide
• 别名: N-{[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.767647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3076566
• LogD (pH = 7.4): -0.24375139
• Log P: 2.1305072
• 摩尔折射率: 83.4346 cm^3
• 极化性: 32.895855 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.12
• LOG S: -3.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6