5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 680763
• Molecular Formular: C20H22F3N3O2
• Molecular Mass: 393.4027896
• Monoisotopic Mass: 393.16641162
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1)OC(F)(F)F)CCNCc1cccnc1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)28-18-6-3-15(4-7-18)14-26-17(5-8-19(26)27)9-11-25-13-16-2-1-10-24-12-16/h1-4,6-7,10,12,17,25H,5,8-9,11,13-14H2
• InChIKey: RJCXHIMJJRJPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-{2-[(3-pyridinylmethyl)amino]ethyl}-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.066772535
• LogD (pH = 7.4): 1.2142957
• Log P: 3.0617754
• Molar Refractivity: 94.5532 cm^3
• Polarizability: 37.493397 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.16
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8