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

• ChemBase ID: 615119
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2ncsc2)CC1
• Canonical SMILES: c1scc(n1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H17N5S/c1-2-6-20-14(3-1)17-18-15(20)12-4-7-19(8-5-12)9-13-10-21-11-16-13/h1-3,6,10-12H,4-5,7-9H2
• InChIKey: BYRWYFQNXZOVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.78862315
• LogD (pH = 7.4): 0.67675424
• Log P: 0.8735261
• Molar Refractivity: 85.6184 cm^3
• Polarizability: 31.54598 Å^3
• Polar Surface Area: 46.32 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: 1.18
• LOG S: -1.38
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 3