1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 344403
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(ncnn1CC)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H25N5O/c1-2-22-17(18-15-19-22)14-21-10-8-20(9-11-21)12-13-23-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3
• InChIKey: JQQYKECPUCVMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44968206
• LogD (pH = 7.4): 1.2021285
• Log P: 1.5771266
• Molar Refractivity: 103.3561 cm^3
• Polarizability: 35.341084 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -1.68
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7