6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 693296
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(nc(cc1O)CN1CCC(c3nnc[nH]3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H21N5O/c1-12-2-3-16-15(8-12)17(24)9-14(21-16)10-23-6-4-13(5-7-23)18-19-11-20-22-18/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,21,24)(H,19,20,22)
• InChIKey: AOSBQEZJSGYBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.932902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11928327
• LogD (pH = 7.4): 1.4098337
• Log P: 1.6774704
• Molar Refractivity: 94.4298 cm^3
• Polarizability: 36.60912 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -2.24
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3