3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 326384
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1cccnc1)c1ccccc1OC
• InChI: InChI=1S/C27H33N3O5/c1-34-16-8-15-30-25(32)18-27(26(30)33,21-10-3-4-12-23(21)35-2)17-24(31)29-14-6-5-11-22(29)20-9-7-13-28-19-20/h3-4,7,9-10,12-13,19,22H,5-6,8,11,14-18H2,1-2H3
• InChIKey: AIFKYVFMGNSMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 130.8706 cm^3
• Polarizability: 50.901638 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 18.522215
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4313952
• LogD (pH = 7.4): 1.4990393
• Log P: 1.4999924

供应商提供(Chembridge)

• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 1.7
• LOG S: -3.67