2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase ID: 680248
• Molecular Formular: C17H21F3N2O
• Molecular Mass: 326.3566496
• Monoisotopic Mass: 326.16059796
• SMILES: c1(C(=O)NCCC2=CCCN(C2)CCCF)c(F)cccc1F
• Canonical SMILES: FCCCN1CCC=C(C1)CCNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H21F3N2O/c18-8-3-11-22-10-2-4-13(12-22)7-9-21-17(23)16-14(19)5-1-6-15(16)20/h1,4-6H,2-3,7-12H2,(H,21,23)
• InChIKey: ITOSHLTXOBGSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• Synonyms: 2,6-difluoro-N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.0
• LOG S: -3.29

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.717448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.002718
• LogD (pH = 7.4): 0.5906163
• Log P: 2.1982653
• Molar Refractivity: 85.5746 cm^3
• Polarizability: 31.248295 Å^3
• Polar Surface Area: 32.34 Å^2