4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase ID: 835795
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(n2nnc(c2)C2CCCCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(19-14-26-11-5-4-8-20(26)22-19)25-12-9-17(10-13-25)27-15-18(23-24-27)16-6-2-1-3-7-16/h4-5,8,11,14-17H,1-3,6-7,9-10,12-13H2
• InChIKey: GGFXBLJWXFTPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC Traditional name: 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidine
• Synonyms: 2-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 68.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5406387
• LogD (pH = 7.4): 2.5450745
• Log P: 2.5451312
• Molar Refractivity: 119.0113 cm^3
• Polarizability: 40.38486 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3