2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 864151
• Molecular Formular: C18H16F4N4
• Molecular Mass: 364.3400528
• Monoisotopic Mass: 364.13110941
• SMILES: c1(c(nc(cc1C1CCNCC1)c1cc(C(F)(F)F)cc(c1)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N4/c19-13-6-11(5-12(7-13)18(20,21)22)16-8-14(10-1-3-25-4-2-10)15(9-23)17(24)26-16/h5-8,10,25H,1-4H2,(H2,24,26)
• InChIKey: QKCQWNBBJSGSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperidin-4-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.572184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3166265
• LogD (pH = 7.4): 1.0427711
• Log P: 3.5358922
• Molar Refractivity: 91.0119 cm^3
• Polarizability: 33.972736 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -4.48
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3