2-(2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 508329
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(c3oc(cc3)C)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-2-7-19(29-15)16-3-5-18(6-4-16)22(28)25-11-8-17(9-12-25)21-24-10-13-26(21)14-20(23)27/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H2,23,27)
• InChIKey: ALXPIMWLMISNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(5-methyl-2-furyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.569595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7036909
• LogD (pH = 7.4): 1.3211654
• Log P: 1.3472853
• 摩尔折射率: 109.6018 cm^3
• 极化性: 42.51534 Å^3
• 极化表面积: 94.36 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.65
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 5