2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase ID: 419600
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1nncn1C
• InChI: InChI=1S/C18H23FN6O2/c1-24-12-22-23-16(24)5-6-20-17(26)10-15-18(27)21-7-8-25(15)11-13-3-2-4-14(19)9-13/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,20,26)(H,21,27)
• InChIKey: XEQBRBHRRLZRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2080294
• LogD (pH = 7.4): -0.70851725
• Log P: -0.6963712
• Molar Refractivity: 99.6065 cm^3
• Polarizability: 37.143726 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.15
• LOG S: -2.26
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7