3-{2-[1-(1H-imidazole-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 834749
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1ncc[nH]1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2/c21-15-6-3-4-13(12-15)7-8-14-5-1-2-11-20(14)17(22)16-18-9-10-19-16/h3-4,6,9-10,12,14,21H,1-2,5,7-8,11H2,(H,18,19)
• InChIKey: OAMHNZJXRAXFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(1H-imidazole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(1H-imidazole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(1H-imidazol-2-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5922456
• LogD (pH = 7.4): 2.5892704
• Log P: 2.594584
• Molar Refractivity: 85.1235 cm^3
• Polarizability: 32.34809 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.39
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4