1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 639119
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(19-8-9-20-22-10-12-25(20)17-19)24-15-13-23(14-16-24)11-4-7-18-5-2-1-3-6-18/h1-10,12,17H,11,13-16H2/b7-4+
• InChIKey: CFXZNPCFKYXLIT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73784995
• LogD (pH = 7.4): 2.1747093
• Log P: 2.2390501
• Molar Refractivity: 105.7895 cm^3
• Polarizability: 39.24408 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.23
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4