2-{2-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 608684
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H20N4O4/c21-18(26)12-23-9-7-22-19(23)13-4-3-8-24(11-13)20(27)17-10-15(25)14-5-1-2-6-16(14)28-17/h1-2,5-7,9-10,13H,3-4,8,11-12H2,(H2,21,26)
• InChIKey: JJESQAGEZSBARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.092342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36704293
• LogD (pH = 7.4): 0.23781122
• Log P: 0.26243767
• 摩尔折射率: 102.0502 cm^3
• 极化性: 38.485207 Å^3
• 极化表面积: 107.52 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.58
• 极化表面积: 111.43 Å^2
• 可自由旋转的化学键: 4