1-(3-methoxypropyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 553540
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H35N3O4/c1-36-21-9-16-32-27(34)23-29(28(32)35,25-13-6-3-7-14-25)22-26(33)31-19-17-30(18-20-31)15-8-12-24-10-4-2-5-11-24/h2-8,10-14H,9,15-23H2,1H3/b12-8+
• InChIKey: CQJDWMABGPIGEE-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• Synonyms: 1-(3-methoxypropyl)-3-(2-oxo-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-3-phenyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607107
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3156725
• LogD (pH = 7.4): 2.361971
• Log P: 2.422238
• Molar Refractivity: 141.1208 cm^3
• Polarizability: 54.310143 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -4.51
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9