6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol

• ChemBase ID: 713889
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CCC(CC1)(O)CO)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C16H20N2O5S/c1-11-8-15(20)17-14-3-2-12(9-13(11)14)24(22,23)18-6-4-16(21,10-19)5-7-18/h2-3,8-9,19,21H,4-7,10H2,1H3,(H,17,20)
• InChIKey: BCWMJEYJVGCJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol
• IUPAC Traditional name: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-4-methylquinolin-2-ol
• Synonyms: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4-methylquinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202878
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5401183
• LogD (pH = 7.4): 0.54025316
• Log P: 0.54032326
• Molar Refractivity: 89.1724 cm^3
• Polarizability: 36.17434 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.05
• LOG S: -2.67
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 2