3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one

• ChemBase ID: 500785
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C(=O)(CC1C(=O)NCCN1C/C=C/c1ccccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-3-13-25(14-4-2)15-9-18-28(25)23(29)20-22-24(30)26-16-19-27(22)17-8-12-21-10-6-5-7-11-21/h3-8,10-12,22H,1-2,9,13-20H2,(H,26,30)/b12-8+
• InChIKey: AIWJUKPLGMWNQS-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6475198
• LogD (pH = 7.4): 3.2284079
• Log P: 3.2442672
• Molar Refractivity: 122.8349 cm^3
• Polarizability: 47.168663 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -2.02
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9