4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 397690
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: N1(C(=O)CN(Cc2c(n3nccc3)ccc(c2)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C21H21FN4O2/c1-28-19-5-2-4-18(13-19)25-11-10-24(15-21(25)27)14-16-12-17(22)6-7-20(16)26-9-3-8-23-26/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: CNIBEXPKLSTKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 17.527817
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2716286
• LogD (pH = 7.4): 2.5844352
• Log P: 2.5903182
• Molar Refractivity: 105.1508 cm^3
• Polarizability: 40.368904 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.24
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5