1-[(3-fluorophenyl)methyl]-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase ID: 565417
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: n1(nccc1)c1cc(CN2CCN(Cc3cc(F)ccc3)CC2)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23FN4/c22-20-6-1-4-18(14-20)16-24-10-12-25(13-11-24)17-19-5-2-7-21(15-19)26-9-3-8-23-26/h1-9,14-15H,10-13,16-17H2
• InChIKey: BTXDMAMKTPTQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2136897
• LogD (pH = 7.4): 2.981656
• Log P: 3.7147558
• Molar Refractivity: 103.8415 cm^3
• Polarizability: 40.030544 Å^3
• Polar Surface Area: 24.3 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: -2.8
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5