5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 464016
• Molecular Formular: C28H34FN3O3
• Molecular Mass: 479.5862632
• Monoisotopic Mass: 479.25842018
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)F
• InChI: InChI=1S/C28H34FN3O3/c1-35-24-9-10-25(29)23(20-24)21-28(13-11-26(33)30-28)14-12-27(34)32-18-16-31(17-19-32)15-5-8-22-6-3-2-4-7-22/h2-10,20H,11-19,21H2,1H3,(H,30,33)/b8-5+
• InChIKey: AIARQPGZCOIQKB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one
• Synonyms: 5-(2-fluoro-5-methoxybenzyl)-5-(3-oxo-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5868845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1211007
• LogD (pH = 7.4): 3.1673992
• Log P: 3.2276666
• Molar Refractivity: 136.0008 cm^3
• Polarizability: 52.033054 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8