4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine

• ChemBase ID: 453388
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c12C(c3cc(CN4CCOCC4)ccc3)NCCc2[nH]cn1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H22N4O/c1-2-13(11-21-6-8-22-9-7-21)10-14(3-1)16-17-15(4-5-18-16)19-12-20-17/h1-3,10,12,16,18H,4-9,11H2,(H,19,20)
• InChIKey: AIPXGDOQKYUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine
• Synonyms: 4-[3-(morpholin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0746665
• LogD (pH = 7.4): 0.46527636
• Log P: 0.8851104
• Molar Refractivity: 87.0112 cm^3
• Polarizability: 33.667847 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -0.79
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 3