1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 354491
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)C1CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H26N2O4/c1-27-17-9-5-15(6-10-17)21(13-18(24)22-11-3-2-4-12-22)14-19(25)23(20(21)26)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3
• InChIKey: KHFGADKEYACPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.57803
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3860047
• LogD (pH = 7.4): 1.3860049
• Log P: 1.3860049
• Molar Refractivity: 100.047 cm^3
• Polarizability: 38.950947 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.65
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4