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

• ChemBase ID: 314600
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H21FN2O2/c1-14-5-3-4-6-17(14)22-10-9-21(13-19(22)23)12-15-7-8-16(20)18(11-15)24-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: VDBHKGYPSNSUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.531208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8366442
• LogD (pH = 7.4): 3.0150974
• Log P: 3.017921
• Molar Refractivity: 91.8303 cm^3
• Polarizability: 35.05714 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.16
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4