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

• ChemBase ID: 318491
• Molecular Formular: C23H27F2N3O3
• Molecular Mass: 431.4755864
• Monoisotopic Mass: 431.20204818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(c(cc1)C)F)F)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O3/c1-14-4-6-17(22(25)21(14)24)12-27-20(29)11-18-23(30)26-8-9-28(18)13-16-5-7-19(31-3)15(2)10-16/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: OYRBVRAVWYBJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0227542
• LogD (pH = 7.4): 2.8293705
• Log P: 2.8605688
• Molar Refractivity: 114.2744 cm^3
• Polarizability: 43.28903 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: 3.95
• LOG S: -3.26
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6