1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase ID: 859890
• Molecular Formular: C17H17F2N3O
• Molecular Mass: 317.3331864
• Monoisotopic Mass: 317.13396862
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(cc(cc2)F)F)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O/c1-21-6-8-22(9-7-21)17(23)12-4-5-20-16(10-12)14-3-2-13(18)11-15(14)19/h2-5,10-11H,6-9H2,1H3
• InChIKey: FABGFIPWOOMTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine
• Synonyms: 1-[2-(2,4-difluorophenyl)isonicotinoyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94454604
• LogD (pH = 7.4): 2.1308317
• Log P: 2.2191648
• Molar Refractivity: 84.02 cm^3
• Polarizability: 32.541786 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -2.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2