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

• ChemBase ID: 849560
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(c(nnc1)CN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1CN1CCOCC1
• InChI: InChI=1S/C14H18N4O/c1-12-3-2-4-13(9-12)18-11-15-16-14(18)10-17-5-7-19-8-6-17/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: RUAYHGYZIPACAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96974224
• LogD (pH = 7.4): 1.0837768
• Log P: 1.0854428
• Molar Refractivity: 86.208 cm^3
• Polarizability: 28.992756 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -1.76
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3