1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine

• ChemBase ID: 706387
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: n1n(cc(n1)CN1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C13H17N5/c1-2-4-13(5-3-1)18-11-12(15-16-18)10-17-8-6-14-7-9-17/h1-5,11,14H,6-10H2
• InChIKey: SKEBOQSUBYQWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9520398
• LogD (pH = 7.4): -0.63918334
• Log P: 1.1651288
• Molar Refractivity: 71.5526 cm^3
• Polarizability: 28.067005 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -0.77
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3