N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 739959
• Molecular Formular: C18H19F2N3O
• Molecular Mass: 331.3597664
• Monoisotopic Mass: 331.14961868
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1c(ccc(c1)F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C18H19F2N3O/c19-15-5-6-16(20)14(10-15)12-22-18(24)17(23-8-1-2-9-23)13-4-3-7-21-11-13/h3-7,10-11,17H,1-2,8-9,12H2,(H,22,24)
• InChIKey: BAHVKNMQUZLBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(2,5-difluorobenzyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.606025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68455833
• LogD (pH = 7.4): 2.0660975
• Log P: 2.2193177
• Molar Refractivity: 87.579 cm^3
• Polarizability: 33.26243 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -1.87
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5