4-{[2-(pyridin-4-yl)phenyl]methyl}morpholine

• ChemBase ID: 331270
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(c(c2ccncc2)cccc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1ccncc1
• InChI: InChI=1S/C16H18N2O/c1-2-4-16(14-5-7-17-8-6-14)15(3-1)13-18-9-11-19-12-10-18/h1-8H,9-13H2
• InChIKey: DWCRCVPTNDMHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-4-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[2-(pyridin-4-yl)phenyl]methyl}morpholine
• Synonyms: 4-[2-(4-pyridinyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29880667
• LogD (pH = 7.4): 1.8735092
• Log P: 2.125695
• Molar Refractivity: 76.6545 cm^3
• Polarizability: 31.142595 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -1.74
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3