2-(4-chlorophenyl)-N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

• ChemBase ID: 574387
• Molecular Formular: C17H22ClFN2O
• Molecular Mass: 324.8207832
• Monoisotopic Mass: 324.14046923
• SMILES: N1(CC=C(CNC(=O)Cc2ccc(Cl)cc2)CC1)CCCF
• Canonical SMILES: FCCCN1CCC(=CC1)CNC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClFN2O/c18-16-4-2-14(3-5-16)12-17(22)20-13-15-6-10-21(11-7-15)9-1-8-19/h2-6H,1,7-13H2,(H,20,22)
• InChIKey: KVWYMNVDDFWOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-{[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}acetamide
• Synonyms: 2-(4-chlorophenyl)-N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.811936
• LogD (pH = 7.4): 0.89549994
• Log P: 2.2084103
• Molar Refractivity: 89.243 cm^3
• Polarizability: 33.90475 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.51
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6