1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 702289
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-2-17-22-9-11-24(17)10-7-18(26)25-12-8-21-13-16(25)19(27)23-15-5-3-14(20)4-6-15/h3-6,9,11,16,21H,2,7-8,10,12-13H2,1H3,(H,23,27)
• InChIKey: FBZOMHMMVWNOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5777909
• LogD (pH = 7.4): 0.62502795
• Log P: 0.98847306
• Molar Refractivity: 100.4557 cm^3
• Polarizability: 37.980366 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.93
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6