tert-butyl 4-{[8-(ethoxycarbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}piperidine-1-carboxylate

• ChemBase ID: 113077
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c12n(c(nn2)CC2CCN(C(=O)OC(C)(C)C)CC2)cccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccn2c1nnc2CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N4O4/c1-5-27-18(25)15-7-6-10-24-16(21-22-17(15)24)13-14-8-11-23(12-9-14)19(26)28-20(2,3)4/h6-7,10,14H,5,8-9,11-13H2,1-4H3
• InChIKey: QICKTHOPVGHADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[8-(ethoxycarbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[8-(ethoxycarbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{[8-(ethoxycarbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}piperidine-1-carboxylate

Database IDs

• CAS Number: 1211592-94-7
• PubChem SID: 162097880
• PubChem CID: 71299792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.857392
• LogD (pH = 7.4): 1.8578144
• Log P: 1.8578198
• Molar Refractivity: 107.369 cm^3
• Polarizability: 40.075684 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%