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

• ChemBase ID: 402194
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(oc(cc1)CN1CCC(c2nnc[nH]2)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C20H24N4O2/c1-2-25-17-5-3-15(4-6-17)19-8-7-18(26-19)13-24-11-9-16(10-12-24)20-21-14-22-23-20/h3-8,14,16H,2,9-13H2,1H3,(H,21,22,23)
• InChIKey: FOHSUWBDIQKEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.012686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9389663
• LogD (pH = 7.4): 0.7622692
• Log P: 2.0550976
• Molar Refractivity: 102.625 cm^3
• Polarizability: 39.799328 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -3.08
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6