1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 827467
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)18-19-15(12-24-18)11-22-9-6-14(7-10-22)17-21-20-16-5-3-4-8-23(16)17/h3-5,8,12-14H,6-7,9-11H2,1-2H3
• InChIKey: VDFULTFISPHXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18280758
• LogD (pH = 7.4): 1.3093472
• Log P: 1.5232116
• Molar Refractivity: 94.7615 cm^3
• Polarizability: 35.19239 Å^3
• Polar Surface Area: 59.46 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: 1.79
• LOG S: -2.09
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4