2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 567119
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-16-21(24-20-9-3-2-8-19(20)23-16)14-25-11-5-7-18(13-25)26-15-17-6-4-10-22-12-17/h2-4,6,8-10,12,18H,5,7,11,13-15H2,1H3
• InChIKey: VCUQGJVJALGQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 2-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42975855
• LogD (pH = 7.4): 2.067431
• Log P: 2.378707
• Molar Refractivity: 100.7728 cm^3
• Polarizability: 40.923664 Å^3
• Polar Surface Area: 51.14 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: 2.01
• LOG S: -1.15
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5