2-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 406126
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1(cnnc1)C1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)n2cnnc2)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c23-17-9-13(20-16-4-2-1-3-15(16)17)10-21-7-5-14(6-8-21)22-11-18-19-12-22/h1-4,9,11-12,14H,5-8,10H2,(H,20,23)
• InChIKey: HFGUAEUVEJRTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.036458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8693322
• LogD (pH = 7.4): 0.5943307
• Log P: 0.8048407
• Molar Refractivity: 89.5694 cm^3
• Polarizability: 34.84208 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.64
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3