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

• ChemBase ID: 681837
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(nnc1)CC1CCNCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CC1CCNCC1
• InChI: InChI=1S/C15H20N4O/c1-20-14-4-2-13(3-5-14)19-11-17-18-15(19)10-12-6-8-16-9-7-12/h2-5,11-12,16H,6-10H2,1H3
• InChIKey: CPEDAEXSGIZFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1984844
• LogD (pH = 7.4): -1.7410349
• Log P: 1.0335314
• Molar Refractivity: 90.1332 cm^3
• Polarizability: 30.818663 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -1.86
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4