2-{2-[1-(3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 848988
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(F)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O2/c18-14-5-1-3-12(9-14)17(24)22-7-2-4-13(10-22)16-20-6-8-21(16)11-15(19)23/h1,3,5-6,8-9,13H,2,4,7,10-11H2,(H2,19,23)
• InChIKey: HHMIZCKPNRXSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.397114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10938059
• LogD (pH = 7.4): 0.7142348
• Log P: 0.73886126
• 摩尔折射率: 86.9874 cm^3
• 极化性: 32.663574 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: -0.43
• LOG S: -2.55
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4