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

• ChemBase ID: 520296
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(OCc3ccccc3)cccc2)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25-17-23-24-22(25)19-11-13-26(14-12-19)15-20-9-5-6-10-21(20)27-16-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3
• InChIKey: XPCNNJLLGAHQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3332879
• LogD (pH = 7.4): 2.1070013
• Log P: 3.0189657
• Molar Refractivity: 109.9811 cm^3
• Polarizability: 41.502625 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.39
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6