2-(2-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol

• ChemBase ID: 713239
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c2n(c3c(CCO)cccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H22N6O/c25-12-7-14-3-1-2-4-17(14)23-11-10-20-18(23)16-13-24(22-21-16)15-5-8-19-9-6-15/h1-4,10-11,13,15,19,25H,5-9,12H2
• InChIKey: JHLPAVXHBRJWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}phenyl)ethanol
• Synonyms: 2-{2-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]phenyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.858752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8974143
• LogD (pH = 7.4): -1.249746
• Log P: 1.3590847
• Molar Refractivity: 127.7237 cm^3
• Polarizability: 37.77798 Å^3
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -1.65
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 5