2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 313992
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)18-13-26(24-23-18)14-8-10-25(11-9-14)19(27)17-12-21-15-6-4-5-7-16(15)22-17/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: SGLWCOUJGYRCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 2-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 2-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7706885
• LogD (pH = 7.4): 2.7706943
• Log P: 2.7706945
• Molar Refractivity: 113.0255 cm^3
• Polarizability: 40.187927 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.78
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3