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

• ChemBase ID: 332262
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(CCOC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O5/c1-23-19(25)14-22(21(23)27,16-7-9-18(29-3)10-8-16)15-20(26)24-12-5-4-6-17(24)11-13-28-2/h7-10,17H,4-6,11-15H2,1-3H3
• InChIKey: OEKDREYDZRSRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637411
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9931912
• LogD (pH = 7.4): 0.99319166
• Log P: 0.99319166
• Molar Refractivity: 108.4149 cm^3
• Polarizability: 42.223053 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: 1.74
• LOG S: -3.34
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5