2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 693312
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1CC(C)(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)18-15(20)11-19-12-17(3,10-9-16(19)21)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,18,20)
• InChIKey: MMTGORNNOSJAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetamide
• 别名: N-isopropyl-2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.654441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6335127
• LogD (pH = 7.4): 1.6335129
• Log P: 1.6335129
• 摩尔折射率: 82.6912 cm^3
• 极化性: 32.27021 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4