1-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 319906
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H20FN3O2/c19-15-5-3-13(4-6-15)16(23)7-8-17(24)22-11-1-2-14(12-22)18-20-9-10-21-18/h3-6,9-10,14H,1-2,7-8,11-12H2,(H,20,21)
• InChIKey: AATKVHLDCNEZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 12.8650675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8130506
• LogD (pH = 7.4): 1.5263453
• Log P: 1.5690719
• 摩尔折射率: 88.2238 cm^3
• 极化性: 33.53165 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5