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

• ChemBase ID: 861537
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1ccc(c2occc2)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H21FN2O2/c23-20-4-1-3-17(15-20)16-24-10-12-25(13-11-24)22(26)19-8-6-18(7-9-19)21-5-2-14-27-21/h1-9,14-15H,10-13,16H2
• InChIKey: DFBUXMRDXWJHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9386597
• LogD (pH = 7.4): 3.6681075
• Log P: 3.6930048
• Molar Refractivity: 103.336 cm^3
• Polarizability: 40.221756 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.33
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4