1-{[4-(benzyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 527359
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nnc[nH]1)C1CN(Cc2ccc(OCc3ccccc3)cc2)CCC1
• Canonical SMILES: c1ccc(cc1)COc1ccc(cc1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C21H24N4O/c1-2-5-18(6-3-1)15-26-20-10-8-17(9-11-20)13-25-12-4-7-19(14-25)21-22-16-23-24-21/h1-3,5-6,8-11,16,19H,4,7,12-15H2,(H,22,23,24)
• InChIKey: ZFMPYIRTMIRBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(benzyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[4-(benzyloxy)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[4-(benzyloxy)benzyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.672233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08291041
• LogD (pH = 7.4): 1.6184832
• Log P: 2.8452182
• Molar Refractivity: 104.9304 cm^3
• Polarizability: 39.739956 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.27
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6