2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 560263
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-9-14(12(2)24-11)17(23)20-6-3-13(4-7-20)16-19-5-8-21(16)10-15(18)22/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H2,18,22)
• InChIKey: BDBNBMQECMHWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.529396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6639742
• LogD (pH = 7.4): -0.046499673
• Log P: -0.02037995
• 摩尔折射率: 89.7378 cm^3
• 极化性: 33.398403 Å^3
• 极化表面积: 94.36 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.91
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 4