4-[4-(1H-imidazol-1-ylmethyl)phenyl]phenol

• ChemBase ID: 432226
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: n1cn(cc1)Cc1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C16H14N2O/c19-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18-10-9-17-12-18/h1-10,12,19H,11H2
• InChIKey: FDGRQJDCGKAVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-1-ylmethyl)phenyl]phenol
• IUPAC Traditional name: 4-[4-(imidazol-1-ylmethyl)phenyl]phenol
• Synonyms: 4'-(1H-imidazol-1-ylmethyl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.904418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6184046
• LogD (pH = 7.4): 3.0816693
• Log P: 3.146585
• Molar Refractivity: 75.6392 cm^3
• Polarizability: 30.10541 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -2.99
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3