2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 585619
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(C2CN(Cc3cnccc3)CCC2)ccn1)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1nccn1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-27-20-7-6-17(12-19(20)26)21-23-9-11-25(21)18-5-3-10-24(15-18)14-16-4-2-8-22-13-16/h2,4,6-9,11-13,18,26H,3,5,10,14-15H2,1H3
• InChIKey: QHPCRAOKERKILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]imidazol-2-yl}phenol
• Synonyms: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.527032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5720118
• LogD (pH = 7.4): 1.5375274
• Log P: 2.4002185
• Molar Refractivity: 115.1412 cm^3
• Polarizability: 40.99078 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -1.03
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5