1-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 480803
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-31-16-14-30-27(31)26(36)22-9-6-15-33(19-22)25(35)18-29(17-24(34)32(2)28(29)37)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-5,7-8,10-14,16,22H,6,9,15,17-19H2,1-2H3
• InChIKey: CZCGFVMMEPAKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-(4-biphenylyl)-1-methyl-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693749
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3247879
• LogD (pH = 7.4): 2.3407705
• Log P: 2.3409789
• Molar Refractivity: 138.7405 cm^3
• Polarizability: 54.47095 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -5.91
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 6