1-(1H-imidazol-4-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 793317
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H18N6/c1-2-6-21-14(3-1)18-19-15(21)12-4-7-20(8-5-12)10-13-9-16-11-17-13/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,16,17)
• InChIKey: KIBVSWPLHXUIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8312606
• LogD (pH = 7.4): -0.31101015
• Log P: 0.096263304
• Molar Refractivity: 83.3648 cm^3
• Polarizability: 30.579123 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: 0.58
• LOG S: -0.75
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3