N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase ID: 533379
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2c3nccnc3ccc2)CCCC1)C
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)21-12-3-2-5-13(21)8-9-20-17(22)14-6-4-7-15-16(14)19-11-10-18-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3,(H,20,22)
• InChIKey: PFDXHOLAUCAEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]quinoxaline-5-carboxamide
• Synonyms: N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08406149
• LogD (pH = 7.4): 0.084065266
• Log P: 0.08406534
• Molar Refractivity: 93.9944 cm^3
• Polarizability: 38.217865 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.51
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4