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

• ChemBase ID: 654334
• Molecular Formular: C23H27F2N3O3
• Molecular Mass: 431.4755864
• Monoisotopic Mass: 431.20204818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C23H27F2N3O3/c1-14-15(2)21(31-3)7-5-17(14)13-28-9-8-26-23(30)20(28)11-22(29)27-12-16-4-6-18(24)10-19(16)25/h4-7,10,20H,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: LUUAMNCNYYWTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8022687
• LogD (pH = 7.4): 2.8066857
• Log P: 2.8605688
• Molar Refractivity: 114.2744 cm^3
• Polarizability: 43.28952 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: 3.92
• LOG S: -2.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6