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

• ChemBase ID: 836555
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1nc(cn1CC1CCN(c2c3c(nc(c2)C)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-14-10-19(17-4-2-3-5-18(17)20-14)23-8-6-15(7-9-23)11-24-12-16(13-25)21-22-24/h2-5,10,12,15,25H,6-9,11,13H2,1H3
• InChIKey: IKDYMEWFHYMUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2-methylquinolin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(2-methylquinolin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(2-methyl-4-quinolinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21176335
• LogD (pH = 7.4): 0.8072135
• Log P: 2.001904
• Molar Refractivity: 108.8925 cm^3
• Polarizability: 38.061752 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.51
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4