[5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 396498
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(c(nnc1CO)C1CCN(Cc2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N6O/c1-23-18(13-26)21-22-19(23)16-6-9-24(10-7-16)12-15-2-4-17(5-3-15)25-11-8-20-14-25/h2-5,8,11,14,16,26H,6-7,9-10,12-13H2,1H3
• InChIKey: SMAXJMPUDPXGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: [5-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• Synonyms: (5-{1-[4-(1H-imidazol-1-yl)benzyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0280917
• LogD (pH = 7.4): -0.92994213
• Log P: 0.52114505
• Molar Refractivity: 112.9966 cm^3
• Polarizability: 38.925587 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -1.3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5