3-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 330804
• Molecular Formular: C26H29FN2O5
• Molecular Mass: 468.5172632
• Monoisotopic Mass: 468.20605026
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(COc2ccc(F)cc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCCC(C2)COc2ccc(cc2)F)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H29FN2O5/c1-28-23(30)14-26(25(28)32,19-6-3-7-22(13-19)33-2)15-24(31)29-12-4-5-18(16-29)17-34-21-10-8-20(27)9-11-21/h3,6-11,13,18H,4-5,12,14-17H2,1-2H3
• InChIKey: KEKVKSAFGZBGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-3-(3-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.634472
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3671446
• LogD (pH = 7.4): 2.3671448
• Log P: 2.3671448
• Molar Refractivity: 123.6136 cm^3
• Polarizability: 47.79576 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -5.49
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6