N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide

• ChemBase ID: 440523
• Molecular Formular: C15H20FN3O2
• Molecular Mass: 293.3366032
• Monoisotopic Mass: 293.15395512
• SMILES: N1C(C(=O)NC(Cc2ccc(F)cc2)(C)C)CNCC1=O
• Canonical SMILES: O=C(C1CNCC(=O)N1)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C15H20FN3O2/c1-15(2,7-10-3-5-11(16)6-4-10)19-14(21)12-8-17-9-13(20)18-12/h3-6,12,17H,7-9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: FSZCHQZGQLGHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-6-oxopiperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770024
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.40751103
• LogD (pH = 7.4): 0.45342955
• Log P: 0.48997435
• Molar Refractivity: 76.7177 cm^3
• Polarizability: 29.811323 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -2.0
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4