2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine

• ChemBase ID: 668338
• Molecular Formular: C18H16F4N2O
• Molecular Mass: 352.3260528
• Monoisotopic Mass: 352.11987602
• SMILES: c1(C(=O)N2CCCCC2)c(c2c(C(F)(F)F)cc(cc2)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H16F4N2O/c19-12-6-7-13(15(11-12)18(20,21)22)16-14(5-4-8-23-16)17(25)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10H2
• InChIKey: YFVKPXTWJPFXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(piperidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9567504
• LogD (pH = 7.4): 3.957548
• Log P: 3.9575582
• Molar Refractivity: 85.8692 cm^3
• Polarizability: 32.418865 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3