N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 688173
• Molecular Formular: C13H16F3N3O4S
• Molecular Mass: 367.3440496
• Monoisotopic Mass: 367.08136167
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H16F3N3O4S/c1-24(22,23)18-8-4-6-19(7-5-8)12(21)9-2-3-10(13(14,15)16)17-11(9)20/h2-3,8,18H,4-7H2,1H3,(H,17,20)
• InChIKey: PXTQIYYUPPBESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-(1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6389675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.783189
• LogD (pH = 7.4): 0.7807623
• Log P: 0.78322005
• Molar Refractivity: 79.0956 cm^3
• Polarizability: 30.008968 Å^3
• Polar Surface Area: 99.6 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: 0.23
• LOG S: -3.38
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3