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

• ChemBase ID: 691931
• Molecular Formular: C20H17FN4O2
• Molecular Mass: 364.3729832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-[4-(imidazol-1-yl)benzoyl]piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3613878
• LogD (pH = 7.4): 1.8041762
• Log P: 1.836726
• Molar Refractivity: 108.287 cm^3
• Polarizability: 37.352924 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.03
• LOG S: -3.14
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3