5-{[4-(benzyloxy)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 828160
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(c2nccnc2ccc1)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C21H23N3O/c1-2-5-17(6-3-1)16-25-19-9-13-24(14-10-19)15-18-7-4-8-20-21(18)23-12-11-22-20/h1-8,11-12,19H,9-10,13-16H2
• InChIKey: JZAAFJVWICEYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 5-{[4-(benzyloxy)-1-piperidinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15732172
• LogD (pH = 7.4): 1.5201324
• Log P: 2.9261343
• Molar Refractivity: 99.0812 cm^3
• Polarizability: 40.091652 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.24
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5