methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 590789
• Molecular Formular: C16H19FN2O4
• Molecular Mass: 322.3314632
• Monoisotopic Mass: 322.13288532
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: Cc1ccc(cc1CC(=O)N1CCNC(=O)C1CC(=O)OC)F
• InChI: InChI=1S/C16H19FN2O4/c1-10-3-4-12(17)7-11(10)8-14(20)19-6-5-18-16(22)13(19)9-15(21)23-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: BOAWMROHJNKAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl {1-[(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7035651
• LogD (pH = 7.4): 0.70356464
• Log P: 0.7035652
• Molar Refractivity: 80.3717 cm^3
• Polarizability: 30.901155 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.05
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5