2-benzyl-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 771873
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C20H22FN3O3/c1-2-27-15-8-9-17(16(21)13-15)23-20(26)24-11-10-22-19(25)18(24)12-14-6-4-3-5-7-14/h3-9,13,18H,2,10-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YCEOMRMFPCJOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-benzyl-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.566645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6148834
• LogD (pH = 7.4): 2.6148558
• Log P: 2.614884
• Molar Refractivity: 100.7667 cm^3
• Polarizability: 37.835598 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -3.07