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

• ChemBase ID: 488966
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(F)ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C20H23FN2O2/c1-14-16(5-4-6-19(14)21)13-22-11-12-23(20(24)15(22)2)17-7-9-18(25-3)10-8-17/h4-10,15H,11-13H2,1-3H3
• InChIKey: SWFAFSFRZCLFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.981551
• LogD (pH = 7.4): 3.5704203
• Log P: 3.5866852
• Molar Refractivity: 96.3242 cm^3
• Polarizability: 36.896767 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: 3.45
• LOG S: -4.64
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4