2-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinoxaline

• ChemBase ID: 667425
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H26N4/c1-19-23(25-22-12-6-5-11-21(22)24-19)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12H,13-18H2,1H3/b10-7+
• InChIKey: SHMOKBKYNNNQEN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinoxaline
• IUPAC Traditional name: 2-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinoxaline
• Synonyms: 2-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinoxaline

CALCULATED PROPERTIES

JChem

• Polarizability: 44.431194 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6543199
• LogD (pH = 7.4): 3.2871182
• Log P: 3.6348255
• Molar Refractivity: 111.0437 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.1