N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 424081
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2c3c([nH]c(=O)c2)cccc3)CCCC1)C
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-26(24,25)21-11-5-4-6-13(21)9-10-19-18(23)15-12-17(22)20-16-8-3-2-7-14(15)16/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: UHKVXQURVNDPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[1-(methylsulfonyl)-2-piperidinyl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21563321
• LogD (pH = 7.4): 0.21563317
• Log P: 0.21563362
• Molar Refractivity: 100.5662 cm^3
• Polarizability: 38.554157 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.75
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 4