1-[(2-fluorophenyl)methyl]-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 524510
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: N1(C(=O)CN(Cc2ccc(n3cncc3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H21FN4O/c22-20-4-2-1-3-18(20)14-25-12-11-24(15-21(25)27)13-17-5-7-19(8-6-17)26-10-9-23-16-26/h1-10,16H,11-15H2
• InChIKey: JRGXHAPCPGLGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-2-one
• Synonyms: 1-(2-fluorobenzyl)-4-[4-(1H-imidazol-1-yl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1744107
• LogD (pH = 7.4): 2.4278648
• Log P: 2.49185
• Molar Refractivity: 113.1093 cm^3
• Polarizability: 39.704533 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5