(1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 520568
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n1nc(cn1CC1CCN(c2nc3c(c(c2)C)ccc(c3)F)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H22FN5O/c1-13-8-19(21-18-9-15(20)2-3-17(13)18)24-6-4-14(5-7-24)10-25-11-16(12-26)22-23-25/h2-3,8-9,11,14,26H,4-7,10,12H2,1H3
• InChIKey: KOLNOIIIFWPHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(7-fluoro-4-methyl-2-quinolinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4731922
• LogD (pH = 7.4): 3.1017425
• Log P: 3.1211147
• Molar Refractivity: 109.8721 cm^3
• Polarizability: 37.715492 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: 2.37
• LOG S: -3.81
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4