(1-{2-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 574306
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(c2n(ccn2)CCN2C(CO)CCCC2)oc(c(c1)C)C
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1oc(c(c1)C)C
• InChI: InChI=1S/C17H25N3O2/c1-13-11-16(22-14(13)2)17-18-6-8-20(17)10-9-19-7-4-3-5-15(19)12-21/h6,8,11,15,21H,3-5,7,9-10,12H2,1-2H3
• InChIKey: IIHBQPHXFJHMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: (1-{2-[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0692806
• LogD (pH = 7.4): 0.62198186
• Log P: 2.115127
• Molar Refractivity: 97.7165 cm^3
• Polarizability: 33.879684 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -2.38
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5