1-{4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 509378
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(nn(c1C1CCN(C(=O)C)CC1)CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C(=O)C)C1COCC1
• InChI: InChI=1S/C15H24N4O2/c1-3-19-15(12-4-7-18(8-5-12)11(2)20)16-14(17-19)13-6-9-21-10-13/h12-13H,3-10H2,1-2H3
• InChIKey: OUVQCZXKLKMDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-4-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5101169
• LogD (pH = 7.4): 0.51015764
• Log P: 0.5101582
• Molar Refractivity: 91.9424 cm^3
• Polarizability: 30.510187 Å^3
• Polar Surface Area: 60.25 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: -0.05
• LOG S: -2.6
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3