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

• ChemBase ID: 549746
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1nc(cn1CC1CCNCC1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)CC1CCNCC1
• InChI: InChI=1S/C17H24N4/c1-14(16-5-3-2-4-6-16)11-17-13-21(20-19-17)12-15-7-9-18-10-8-15/h2-6,13-15,18H,7-12H2,1H3
• InChIKey: CTZGTTJDUQUPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40958923
• LogD (pH = 7.4): 0.04984803
• Log P: 2.8218868
• Molar Refractivity: 96.7558 cm^3
• Polarizability: 32.999725 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.76
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5