4-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase ID: 497930
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n(ncn1)CCc1ccccc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-4-14(5-3-1)6-7-19-15(16-13-17-19)12-18-8-10-20-11-9-18/h1-5,13H,6-12H2
• InChIKey: CTLZJMHUFDECDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 4-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4510742
• LogD (pH = 7.4): 1.5227879
• Log P: 1.5237833
• Molar Refractivity: 90.4473 cm^3
• Polarizability: 30.067802 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -1.47
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5