N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 342065
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(cnc1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCn1cncc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-24-13-21-10-15(24)11-23-18(26)9-17-19(27)22-7-8-25(17)12-14-5-3-4-6-16(14)20/h3-6,10,13,17H,2,7-9,11-12H2,1H3,(H,22,27)(H,23,26)
• InChIKey: OCOALMCTXNBCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6662582
• LogD (pH = 7.4): 0.18902752
• Log P: 0.23071036
• Molar Refractivity: 99.99 cm^3
• Polarizability: 37.98375 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -2.6
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7