N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 836223
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CCCC1)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(CN1CCCCC1=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H26N4O2/c1-16(2,3)13(10-19-9-7-17-12-19)18-14(21)11-20-8-5-4-6-15(20)22/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,18,21)
• InChIKey: PRYWJVYVARYGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.343856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.040903155
• LogD (pH = 7.4): 0.5052742
• Log P: 0.5723502
• 摩尔折射率: 84.3121 cm^3
• 极化性: 32.786167 Å^3
• 极化表面积: 67.23 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: 0.5
• LOG S: -1.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6