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

• ChemBase ID: 604685
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CCCc1ccncc1
• Canonical SMILES: O=C1CCC(N1CCCc1ccncc1)CCNCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c22-20-6-2-1-5-18(20)16-24-14-11-19-7-8-21(26)25(19)15-3-4-17-9-12-23-13-10-17/h1-2,5-6,9-10,12-13,19,24H,3-4,7-8,11,14-16H2
• InChIKey: PIFIUSVABCANEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6481797
• LogD (pH = 7.4): 0.9382417
• Log P: 2.5065958
• Molar Refractivity: 101.0553 cm^3
• Polarizability: 39.089584 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.14
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9