2-{2-[1-(2-methylpropanoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 375994
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)14(20)18-6-3-4-11(8-18)13-16-5-7-17(13)9-12(15)19/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H2,15,19)
• InChIKey: GUGWOLOLFXHCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methylpropanoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methylpropanoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-[2-(1-isobutyrylpiperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.584438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.643976
• LogD (pH = 7.4): -0.03911962
• Log P: -0.014492968
• 摩尔折射率: 75.3019 cm^3
• 极化性: 29.112904 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.1
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4