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

• ChemBase ID: 399642
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c1(oc(cc1)CN1CCC(c2nnc[nH]2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H19ClN4O/c19-16-4-2-1-3-15(16)17-6-5-14(24-17)11-23-9-7-13(8-10-23)18-20-12-21-22-18/h1-6,12-13H,7-11H2,(H,20,21,22)
• InChIKey: ZPWSXFXUDGXLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.12
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.49906927
• LogD (pH = 7.4): 1.21414
• Log P: 2.4600055
• Molar Refractivity: 96.218 cm^3
• Polarizability: 37.31457 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.991526
• H Acceptors: 3