1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 745027
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)c1nnc[nH]1)cccc2
• InChI: InChI=1S/C16H20N6/c1-12-14(22-8-3-2-6-15(22)19-12)10-21-7-4-5-13(9-21)16-17-11-18-20-16/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,17,18,20)
• InChIKey: YHKYXUQHRMLIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8865705
• LogD (pH = 7.4): -1.0085727
• Log P: 0.22207017
• Molar Refractivity: 88.202 cm^3
• Polarizability: 32.345734 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -1.2
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3