2-(2-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 379570
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(C#CC(O)(C)C)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H24N4O4/c1-20(2,27)8-5-15-3-4-16(28-15)19(26)23-10-6-14(7-11-23)18-22-9-12-24(18)13-17(21)25/h3-4,9,12,14,27H,6-7,10-11,13H2,1-2H3,(H2,21,25)
• InChIKey: IYFJRNUQLVXYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.578289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81944865
• LogD (pH = 7.4): -0.20197444
• Log P: -0.17585443
• 摩尔折射率: 100.6982 cm^3
• 极化性: 38.609802 Å^3
• 极化表面积: 114.59 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.35
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 6