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

• ChemBase ID: 518799
• Molecular Formular: C24H28N6O3
• Molecular Mass: 448.51752
• Monoisotopic Mass: 448.22228879
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n2ncnc2)cccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C24H28N6O3/c1-2-33-22-10-6-4-8-19(22)15-29-12-11-26-24(32)21(29)13-23(31)27-14-18-7-3-5-9-20(18)30-17-25-16-28-30/h3-10,16-17,21H,2,11-15H2,1H3,(H,26,32)(H,27,31)
• InChIKey: BSOWNSRUFPHMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7030585
• LogD (pH = 7.4): 1.2883469
• Log P: 1.3044288
• Molar Refractivity: 126.0436 cm^3
• Polarizability: 48.419262 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.82
• LOG S: -2.54
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7