5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(pyridin-3-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 692075
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1cccnc1
• InChI: InChI=1S/C21H26FN3O2/c22-18-3-6-20(7-4-18)27-15-13-23-12-9-19-5-8-21(26)25(19)14-10-17-2-1-11-24-16-17/h1-4,6-7,11,16,19,23H,5,8-10,12-15H2
• InChIKey: BJGZKHMZXCOCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(3-pyridinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.3939 cm^3
• Polarizability: 39.777664 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2824908
• LogD (pH = 7.4): -0.09939027
• Log P: 1.9816036

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.77