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

• ChemBase ID: 397343
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H21FN4O/c22-20-6-4-16(5-7-20)15-25-8-10-26(11-9-25)21(27)18-3-1-2-17(12-18)19-13-23-24-14-19/h1-7,12-14H,8-11,15H2,(H,23,24)
• InChIKey: HYAOHMFTBFJZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1680238
• LogD (pH = 7.4): 2.911047
• Log P: 2.9369423
• Molar Refractivity: 104.6325 cm^3
• Polarizability: 40.161793 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: 2.0
• LOG S: -3.56
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4