1-[(3,5-dimethylphenyl)methyl]-4-[2-(2-hydroxyphenyl)acetyl]piperazin-2-one

• ChemBase ID: 856113
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C21H24N2O3/c1-15-9-16(2)11-17(10-15)13-22-7-8-23(14-21(22)26)20(25)12-18-5-3-4-6-19(18)24/h3-6,9-11,24H,7-8,12-14H2,1-2H3
• InChIKey: BIJIRXLNSTUYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(2-hydroxyphenyl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(2-hydroxyphenyl)acetyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-[(2-hydroxyphenyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6459515
• LogD (pH = 7.4): 2.6404471
• Log P: 2.646022
• Molar Refractivity: 101.3883 cm^3
• Polarizability: 38.62848 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.21
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4