1-cyclopropyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 521007
• Molecular Formular: C22H25F3N2O4
• Molecular Mass: 438.4401096
• Monoisotopic Mass: 438.17664195
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O4/c23-22(24,25)15-5-3-4-14(10-15)21(12-19(30)27(20(21)31)16-7-8-16)11-18(29)26-9-2-1-6-17(26)13-28/h3-5,10,16-17,28H,1-2,6-9,11-13H2
• InChIKey: CWLIKOVXGWJKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 1-cyclopropyl-3-{2-[2-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7911894
• LogD (pH = 7.4): 1.7911897
• Log P: 1.7911897
• Molar Refractivity: 105.52 cm^3
• Polarizability: 40.07095 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -5.2
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5