3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 434969
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1C)C)c1cccc(c1)OC
• InChI: InChI=1S/C28H35N3O5/c1-20-8-9-24(21(2)16-20)29-10-12-30(13-11-29)25(32)18-28(22-6-5-7-23(17-22)36-4)19-26(33)31(27(28)34)14-15-35-3/h5-9,16-17H,10-15,18-19H2,1-4H3
• InChIKey: HUDWDHZPLFIHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.585178
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7730896
• LogD (pH = 7.4): 2.787988
• Log P: 2.7881813
• Molar Refractivity: 138.3683 cm^3
• Polarizability: 52.784813 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -5.5
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6