4-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 498052
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H21FN2O/c1-14-5-3-4-6-18(14)22-10-9-21(13-19(22)23)12-16-7-8-17(20)15(2)11-16/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: WFNOVAWZXODGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-(4-fluoro-3-methylbenzyl)-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.531208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3161047
• LogD (pH = 7.4): 3.6816378
• Log P: 3.6890137
• Molar Refractivity: 90.4083 cm^3
• Polarizability: 34.29978 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.6
• LOG S: -4.55
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3