3-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 691931
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H17FN4O2/c21-16-5-1-14(2-6-16)18-19(26)23-10-12-25(18)20(27)15-3-7-17(8-4-15)24-11-9-22-13-24/h1-9,11,13,18H,10,12H2,(H,23,26)
• InChIKey: UECXNVCANYVQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[4-(imidazol-1-yl)benzoyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.097776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3613878
• LogD (pH = 7.4): 1.8041762
• Log P: 1.836726
• 摩尔折射率: 108.287 cm^3
• 极化性: 37.352924 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3