4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 757361
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)C(c2ccccc2)OC)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-16-8-10-17(11-9-16)14-22-12-13-23(15-19(22)24)21(25)20(26-2)18-6-4-3-5-7-18/h3-11,20H,12-15H2,1-2H3
• InChIKey: TULXUWLDTDATPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[methoxy(phenyl)acetyl]-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.412874
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.364134
• LogD (pH = 7.4): 2.364134
• Log P: 2.364134
• Molar Refractivity: 100.4556 cm^3
• Polarizability: 38.789803 Å^3
• Polar Surface Area: 49.85 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: 3.12
• LOG S: -4.43
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5