2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 421921
• Molecular Formular: C22H23FN6O3
• Molecular Mass: 438.4548232
• Monoisotopic Mass: 438.18156685
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H23FN6O3/c1-28(14-19-26-21(27-32-19)15-6-4-8-24-12-15)20(30)11-18-22(31)25-9-10-29(18)13-16-5-2-3-7-17(16)23/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,31)
• InChIKey: GMEJTBCQKVLYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.91130894
• LogD (pH = 7.4): 1.2433168
• Log P: 1.2496477
• Molar Refractivity: 125.6064 cm^3
• Polarizability: 43.921383 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -0.91
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 7