1-[(2E)-3-phenylprop-2-en-1-yl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 776469
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(nnc[nH]1)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H20N4/c1-2-5-14(6-3-1)7-4-10-20-11-8-15(9-12-20)16-17-13-18-19-16/h1-7,13,15H,8-12H2,(H,17,18,19)/b7-4+
• InChIKey: JTMCJYCXDNVRKE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.919778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96804047
• LogD (pH = 7.4): 0.7790745
• Log P: 1.8384035
• Molar Refractivity: 84.3272 cm^3
• Polarizability: 31.156006 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -1.87
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4