2-oxo-N-[(1-propylpiperidin-4-yl)methyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 785047
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: C(=O)(C(=O)NCC1CCN(CC1)CCC)N1CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CNC(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C15H27N3O2/c1-2-7-17-10-5-13(6-11-17)12-16-14(19)15(20)18-8-3-4-9-18/h13H,2-12H2,1H3,(H,16,19)
• InChIKey: SKKHJAQMVWCWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(1-propylpiperidin-4-yl)methyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: 2-oxo-N-[(1-propylpiperidin-4-yl)methyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-oxo-N-[(1-propylpiperidin-4-yl)methyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.62381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8518662
• LogD (pH = 7.4): -1.685694
• Log P: 0.5659261
• 摩尔折射率: 79.8558 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5