6-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 714050
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)c2cc3nccnc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(17-6-7-19-20(14-17)24-11-10-23-19)27-12-8-18(9-13-27)28-15-21(25-26-28)16-4-2-1-3-5-16/h1-7,10-11,14-15,18H,8-9,12-13H2
• InChIKey: UJZKHWASRSCSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 6-{[4-(4-phenyl-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): 2.4869947
• LogD (pH = 7.4): 2.4870129
• Log P: 2.487013
• Molar Refractivity: 119.8678 cm^3
• Polarizability: 43.870483 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: 1.48
• LOG S: -3.27
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3