5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}quinoxaline

• ChemBase ID: 738505
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2c3nccnc3ccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C21H22N4O2/c1-27-19-8-3-2-6-17(19)21(26)25-13-11-24(12-14-25)15-16-5-4-7-18-20(16)23-10-9-22-18/h2-10H,11-15H2,1H3
• InChIKey: RAHBLMHPJJQAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}quinoxaline
• Synonyms: 5-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77551866
• LogD (pH = 7.4): 1.9300227
• Log P: 2.0109923
• Molar Refractivity: 103.4481 cm^3
• Polarizability: 41.01205 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -2.9
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4