N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 823874
• Molecular Formular: C16H20ClN3O3S
• Molecular Mass: 369.8663
• Monoisotopic Mass: 369.0913902
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: Clc1cccc2c1nc(CN1CCC(CC1)NS(=O)(=O)C)cc2O
• InChI: InChI=1S/C16H20ClN3O3S/c1-24(22,23)19-11-5-7-20(8-6-11)10-12-9-15(21)13-3-2-4-14(17)16(13)18-12/h2-4,9,11,19H,5-8,10H2,1H3,(H,18,21)
• InChIKey: JHZLNPYVVGMXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4808048
• LogD (pH = 7.4): 0.96556205
• Log P: 0.9793117
• Molar Refractivity: 93.2121 cm^3
• Polarizability: 38.443115 Å^3
• Polar Surface Area: 82.53 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: 1.65
• LOG S: -2.3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3