4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 307935
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: n12c(nnc1CCCCC2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C12H20N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h10,13H,1-9H2
• InChIKey: DVTCCRCRTAQHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Database IDs

• MDL Number: MFCD09025348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6356847
• LogD (pH = 7.4): -1.919338
• Log P: 0.5838478
• Molar Refractivity: 65.536 cm^3
• Polarizability: 24.508768 Å^3
• Polar Surface Area: 42.74 Å^2