1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 791195
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)(c1cnccc1)O)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C30H31N3O4/c1-22-8-5-6-12-25(22)29(19-27(35)33(28(29)36)21-23-9-3-2-4-10-23)18-26(34)32-16-13-30(37,14-17-32)24-11-7-15-31-20-24/h2-12,15,20,37H,13-14,16-19,21H2,1H3
• InChIKey: MXGVFGUTWJYNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-benzyl-3-{2-[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.785555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1597884
• LogD (pH = 7.4): 2.2135274
• Log P: 2.214269
• Molar Refractivity: 139.954 cm^3
• Polarizability: 54.123024 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -6.09