6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]quinoxaline

• ChemBase ID: 780055
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(17-6-7-19-20(16-17)23-9-8-22-19)25-12-10-24(11-13-25)14-15-27-18-4-2-1-3-5-18/h1-9,16H,10-15H2
• InChIKey: ABJSMEQYORELSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]quinoxaline
• Synonyms: 6-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.99638826
• LogD (pH = 7.4): 2.0300202
• Log P: 2.08824
• Molar Refractivity: 102.9245 cm^3
• Polarizability: 41.017384 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -2.95
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5