1-(2-methylphenyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one

• ChemBase ID: 399632
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(=O)CN(CC1)C/C=C/c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O/c1-17-8-5-6-12-19(17)22-15-14-21(16-20(22)23)13-7-11-18-9-3-2-4-10-18/h2-12H,13-16H2,1H3/b11-7+
• InChIKey: TVXVGZCFBRKXMT-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one
• Synonyms: 1-(2-methylphenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polarizability: 36.449207 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.53183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2189412
• LogD (pH = 7.4): 3.6338522
• Log P: 3.642806
• Molar Refractivity: 95.4693 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -4.65