N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 460883
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(nc3c(c2)cc(cc3)OC)O)CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-24-15-3-4-16-12(10-15)9-13(17(21)18-16)11-20-7-5-14(6-8-20)19-25(2,22)23/h3-4,9-10,14,19H,5-8,11H2,1-2H3,(H,18,21)
• InChIKey: RNSYZIKIKADDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7988405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8282682
• LogD (pH = 7.4): -0.05653366
• Log P: 0.7305814
• Molar Refractivity: 95.7062 cm^3
• Polarizability: 39.06136 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -1.62
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4