N-methyl-2-(2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamido)acetamide

• ChemBase ID: 548527
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-19-17(24)13-21-16(23)12-15-18(25)20-9-11-22(15)10-5-8-14-6-3-2-4-7-14/h2-8,15H,9-13H2,1H3,(H,19,24)(H,20,25)(H,21,23)/b8-5+
• InChIKey: POIBLXYBGGXGPR-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamido)acetamide
• IUPAC Traditional name: N-methyl-2-(2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamido)acetamide
• Synonyms: N~1~-methyl-N~2~-({3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.231966
• LogD (pH = 7.4): -0.5363892
• Log P: -0.5138474
• Molar Refractivity: 95.8055 cm^3
• Polarizability: 36.693443 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.52
• LOG S: -2.58
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7