5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 595204
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C22H21N3O2S/c1-28-19-10-3-2-7-16(19)21(26)15-6-5-13-25(14-15)22(27)17-8-4-9-18-20(17)24-12-11-23-18/h2-4,7-12,15H,5-6,13-14H2,1H3
• InChIKey: WOEZCTBHVYLUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}quinoxaline
• Synonyms: [2-(methylthio)phenyl][1-(5-quinoxalinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085554
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2085414
• LogD (pH = 7.4): 3.208545
• Log P: 3.208545
• Molar Refractivity: 111.1261 cm^3
• Polarizability: 43.75502 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3