2-methyl-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 598111
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C(c2nccs2)CCCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C18H20N4S/c1-13-16(21-15-7-3-2-6-14(15)20-13)12-22-10-5-4-8-17(22)18-19-9-11-23-18/h2-3,6-7,9,11,17H,4-5,8,10,12H2,1H3
• InChIKey: ABHDLQOJBTUHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 2-methyl-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 2-methyl-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.111176
• LogD (pH = 7.4): 2.939068
• Log P: 2.972072
• Molar Refractivity: 91.0977 cm^3
• Polarizability: 37.04322 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.98
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3