1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 340472
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C27H32N2O3/c1-4-29-25(31)17-27(26(29)32,23-14-8-6-11-20(23)3)16-24(30)28-15-9-12-21(18-28)22-13-7-5-10-19(22)2/h5-8,10-11,13-14,21H,4,9,12,15-18H2,1-3H3
• InChIKey: FCMLLMQAWUZORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.601593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.960539
• LogD (pH = 7.4): 3.960539
• Log P: 3.960539
• Molar Refractivity: 125.7702 cm^3
• Polarizability: 48.420784 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.36
• LOG S: -6.34
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4