1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 370355
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: n1(ncc(c1)CN1CC(=O)N(Cc2cc(F)ccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H23FN4O/c1-17-4-2-7-21(10-17)27-15-19(12-24-27)13-25-8-9-26(22(28)16-25)14-18-5-3-6-20(23)11-18/h2-7,10-12,15H,8-9,13-14,16H2,1H3
• InChIKey: BIRVXUFZBTYZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.990379
• LogD (pH = 7.4): 3.3215437
• Log P: 3.3279254
• Molar Refractivity: 108.5638 cm^3
• Polarizability: 41.460793 Å^3
• Polar Surface Area: 41.37 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: 2.99
• LOG S: -4.51
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5