3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase ID: 471369
• Molecular Formular: C27H33ClN4O3
• Molecular Mass: 497.02892
• Monoisotopic Mass: 496.22411862
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(CN(CC1)c1ccccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1C)c1ccccc1)c1ccccc1Cl)C
• InChI: InChI=1S/C27H33ClN4O3/c1-20-19-30(21-9-5-4-6-10-21)14-16-31(20)24(33)17-27(22-11-7-8-12-23(22)28)18-25(34)32(26(27)35)15-13-29(2)3/h4-12,20H,13-19H2,1-3H3
• InChIKey: JUPKZBYWCMJUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548916
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10456466
• LogD (pH = 7.4): 1.8566642
• Log P: 3.0052495
• Molar Refractivity: 138.0219 cm^3
• Polarizability: 53.11795 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.64
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6