6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 753305
• Molecular Formular: C18H24FN3O2S
• Molecular Mass: 365.4654632
• Monoisotopic Mass: 365.15732624
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H24FN3O2S/c1-25-9-8-22-6-4-13(5-7-22)20-18(24)15-11-17(23)21-16-3-2-12(19)10-14(15)16/h2-3,10,13,15H,4-9,11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: VEMWFKGSFMTYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9185967
• LogD (pH = 7.4): -0.2181009
• Log P: 1.117974
• Molar Refractivity: 99.9381 cm^3
• Polarizability: 37.644577 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.15
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5