2-{2-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 413028
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-14-3-1-13(2-4-14)17(24)21-8-5-12(6-9-21)16-20-7-10-22(16)11-15(19)23/h1-4,7,10,12H,5-6,8-9,11H2,(H2,19,23)
• InChIKey: PHYKQMBCHCCUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4-fluorobenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.587065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.060640533
• LogD (pH = 7.4): 0.5568341
• Log P: 0.5829538
• 摩尔折射率: 87.1414 cm^3
• 极化性: 32.66298 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: -2.48
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4