2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase ID: 522365
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(CC2CN(CCC2)CCO)ccn1)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: OCCN1CCCC(C1)Cn1ccnc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H26N4O/c1-16-6-7-19(18-5-2-8-22-20(16)18)21-23-9-11-25(21)15-17-4-3-10-24(14-17)12-13-26/h2,5-9,11,17,26H,3-4,10,12-15H2,1H3
• InChIKey: DAEOVXMFNXMCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[2-(8-methylquinolin-5-yl)imidazol-1-yl]methyl}piperidin-1-yl)ethanol
• Synonyms: 2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1711125
• LogD (pH = 7.4): 0.6194066
• Log P: 2.6131597
• Molar Refractivity: 114.4362 cm^3
• Polarizability: 41.912292 Å^3
• Polar Surface Area: 54.18 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: 2.39
• LOG S: -2.79
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5