3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 346960
• Molecular Formular: C25H27FN2O3
• Molecular Mass: 422.4918832
• Monoisotopic Mass: 422.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(CC2)Cc2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27FN2O3/c1-27-22(29)16-25(24(27)31,20-8-5-9-21(26)15-20)17-23(30)28-12-10-19(11-13-28)14-18-6-3-2-4-7-18/h2-9,15,19H,10-14,16-17H2,1H3
• InChIKey: BBDMADTTZUBJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.634193
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0862052
• LogD (pH = 7.4): 3.0862052
• Log P: 3.0862052
• Molar Refractivity: 115.8336 cm^3
• Polarizability: 44.482487 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: 3.45
• LOG S: -5.81
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5