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

• ChemBase ID: 701917
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n12c(nnc1CCCCC2)C1CCN(CC2COCC2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)CC1CCOC1
• InChI: InChI=1S/C17H28N4O/c1-2-4-16-18-19-17(21(16)8-3-1)15-5-9-20(10-6-15)12-14-7-11-22-13-14/h14-15H,1-13H2
• InChIKey: KPNVZASTLPCHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.375908
• LogD (pH = 7.4): -1.0223639
• Log P: 0.9856707
• Molar Refractivity: 89.4244 cm^3
• Polarizability: 33.682957 Å^3
• Polar Surface Area: 43.18 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: 1.24
• LOG S: -1.47
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3