N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 546956
• Molecular Formular: C15H19FN4O3
• Molecular Mass: 322.3347632
• Monoisotopic Mass: 322.14411871
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C15H19FN4O3/c1-9-7-10(3-4-11(9)16)19-15(23)20-6-5-18-14(22)12(20)8-13(21)17-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)
• InChIKey: OAULWJTUPUXBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-(4-fluoro-3-methylphenyl)-2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122178
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.04776369
• LogD (pH = 7.4): 0.04776296
• Log P: 0.04776371
• Molar Refractivity: 82.7314 cm^3
• Polarizability: 30.64762 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.12
• LOG S: -1.9
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3