3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-imidazol-2-yl)phenol

• ChemBase ID: 644604
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(c(ncc1)c1cc(O)ccc1)CC1(N2CCOCC2)CCCCC1
• Canonical SMILES: Oc1cccc(c1)c1nccn1CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-6-4-5-17(15-18)19-21-9-10-22(19)16-20(7-2-1-3-8-20)23-11-13-25-14-12-23/h4-6,9-10,15,24H,1-3,7-8,11-14,16H2
• InChIKey: GMOJBGIFXRLXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}imidazol-2-yl)phenol
• Synonyms: 3-{1-[(1-morpholin-4-ylcyclohexyl)methyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25166294
• LogD (pH = 7.4): 2.3408883
• Log P: 3.1280758
• Molar Refractivity: 108.9894 cm^3
• Polarizability: 38.95334 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.33
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4