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

• ChemBase ID: 579346
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H30N4O3/c27-20(23-11-6-15-26-14-5-10-21(26)28)17-19-22(29)24-12-16-25(19)13-4-9-18-7-2-1-3-8-18/h1-4,7-9,19H,5-6,10-17H2,(H,23,27)(H,24,29)/b9-4+
• InChIKey: JWEQPQAGLUDLES-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• Synonyms: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5698638
• LogD (pH = 7.4): 0.1028804
• Log P: 0.12393742
• Molar Refractivity: 113.053 cm^3
• Polarizability: 43.324272 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -1.31
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9