N-[(5-fluoro-2-methylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 474787
• Molecular Formular: C24H30FN3O3
• Molecular Mass: 427.5117032
• Monoisotopic Mass: 427.22712006
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H30FN3O3/c1-15-5-7-20(25)11-19(15)13-27-23(29)12-21-24(30)26-9-10-28(21)14-18-6-8-22(31-4)17(3)16(18)2/h5-8,11,21H,9-10,12-14H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: XSLXVMCGLHNQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1408522
• LogD (pH = 7.4): 3.173223
• Log P: 3.2312882
• Molar Refractivity: 119.0992 cm^3
• Polarizability: 45.34134 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.23
• LOG S: -2.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6