2-(1,3-thiazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase ID: 403513
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCCC1c1nccs1
• InChI: InChI=1S/C15H19N5OS/c21-15(13-18-17-12-6-2-4-9-20(12)13)19-8-3-1-5-11(19)14-16-7-10-22-14/h7,10-11H,1-6,8-9H2
• InChIKey: GXPTZLCXBACJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• Synonyms: 3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1066948
• LogD (pH = 7.4): 1.1069257
• Log P: 1.1069286
• Molar Refractivity: 85.447 cm^3
• Polarizability: 31.51025 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.11
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2