1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 663659
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(oc(cc1)CN1CCC(c2nnc[nH]2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C17H24N4O2/c1-2-10-22-15(3-1)16-5-4-14(23-16)11-21-8-6-13(7-9-21)17-18-12-19-20-17/h4-5,12-13,15H,1-3,6-11H2,(H,18,19,20)
• InChIKey: JJXPHMXUXPBMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5334353
• LogD (pH = 7.4): 0.22193314
• Log P: 0.99464554
• Molar Refractivity: 89.6563 cm^3
• Polarizability: 33.66797 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.34
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4