1-[(3-fluorophenyl)methyl]-4-[3-(1H-imidazol-2-yl)benzoyl]piperazine

• ChemBase ID: 489394
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H21FN4O/c22-19-6-1-3-16(13-19)15-25-9-11-26(12-10-25)21(27)18-5-2-4-17(14-18)20-23-7-8-24-20/h1-8,13-14H,9-12,15H2,(H,23,24)
• InChIKey: VLMLFIKPBUUFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5090976
• LogD (pH = 7.4): 2.8394196
• Log P: 2.891833
• Molar Refractivity: 113.8653 cm^3
• Polarizability: 39.484028 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.46
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4