6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 483887
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nccnc3cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H22N6O/c27-20(16-3-4-17-18(11-16)22-8-7-21-17)25-9-5-14(6-10-25)12-26-13-19(23-24-26)15-1-2-15/h3-4,7-8,11,13-15H,1-2,5-6,9-10,12H2
• InChIKey: FOSCAXPIRDPEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 6-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• Synonyms: 6-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8256831
• LogD (pH = 7.4): 1.8257043
• Log P: 1.8257046
• Molar Refractivity: 111.9123 cm^3
• Polarizability: 39.372253 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -2.46
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4