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

• ChemBase ID: 499793
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-3-5-17(15-18)16-24-11-13-25(14-12-24)21(27)19-7-1-2-8-20(19)26-10-4-9-23-26/h1-10,15H,11-14,16H2
• InChIKey: VAYZLACJTANMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1971934
• LogD (pH = 7.4): 3.0372088
• Log P: 3.0713513
• Molar Refractivity: 104.1706 cm^3
• Polarizability: 39.48766 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4