1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3-triazole-5-carbonyl)piperazine

• ChemBase ID: 821516
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H19N5O/c22-16(15-13-17-19-18-15)21-11-9-20(10-12-21)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2,(H,17,18,19)/b7-4+
• InChIKey: IKTDTJVFPSEZEJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3-triazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(3H-1,2,3-triazole-4-carbonyl)piperazine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-(1H-1,2,3-triazol-5-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.755731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37052268
• LogD (pH = 7.4): 0.12854776
• Log P: 0.57538664
• Molar Refractivity: 87.833 cm^3
• Polarizability: 32.216633 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -1.87
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4