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

• ChemBase ID: 433884
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n12c(nnc1cccc2)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H28N4O/c1-19(2)13-15(8-12-24-19)14-22-10-6-16(7-11-22)18-21-20-17-5-3-4-9-23(17)18/h3-5,9,15-16H,6-8,10-14H2,1-2H3
• InChIKey: WJBVGARJVXQYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-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): -1.9232492
• LogD (pH = 7.4): -0.9383348
• Log P: 1.5277269
• Molar Refractivity: 98.6701 cm^3
• Polarizability: 37.026463 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.15
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3