2-{[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 239731
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1nc2ccccc2nc1SCC(=O)O
• InChI: InChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)15-16(22-10-14(20)21)18-13-5-3-2-4-12(13)17-15/h2-5,11H,6-10H2,1H3,(H,20,21)
• InChIKey: JDHJHDZBQJRJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD07364253
• PubChem SID: 164295641
• PubChem CID: 16637065

CALCULATED PROPERTIES

• Acid pKa: 3.9266562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9289886
• LogD (pH = 7.4): 0.31840163
• Log P: 3.4008677
• Molar Refractivity: 88.1877 cm^3
• Polarizability: 34.766434 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.765

Product Information

• Purity: 95%