2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline

• ChemBase ID: 683342
• Molecular Formular: C20H20N6S
• Molecular Mass: 376.478
• Monoisotopic Mass: 376.14701567
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc3c(nc2)cccc3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1cnc2c(n1)cccc2)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H20N6S/c1-2-6-18-17(5-1)22-10-19(24-18)25-8-3-4-15(11-25)20-21-7-9-26(20)12-16-13-27-14-23-16/h1-2,5-7,9-10,13-15H,3-4,8,11-12H2
• InChIKey: JSSCMMHVXUFESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoxaline
• Synonyms: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.204491
• LogD (pH = 7.4): 3.0184069
• Log P: 3.120198
• Molar Refractivity: 105.4257 cm^3
• Polarizability: 41.118538 Å^3
• Polar Surface Area: 59.73 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: 0.87
• LOG S: -2.69
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4