4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine

• ChemBase ID: 731799
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H21N3O/c1-13-11-18-14(2)17(19-13)16-5-3-4-15(10-16)12-20-6-8-21-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: DQRCQDCIQJTZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine
• Synonyms: 4-[3-(3,6-dimethylpyrazin-2-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11005956
• LogD (pH = 7.4): 1.428771
• Log P: 1.5566133
• Molar Refractivity: 83.3086 cm^3
• Polarizability: 33.74806 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.16
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3