6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 864433
• Molecular Formular: C19H18F4N4
• Molecular Mass: 378.3666328
• Monoisotopic Mass: 378.14675948
• SMILES: c1(C(F)(F)F)c(c(CNC2CCN(c3ncc(C#N)cc3)CC2)ccc1)F
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C19H18F4N4/c20-18-14(2-1-3-16(18)19(21,22)23)12-25-15-6-8-27(9-7-15)17-5-4-13(10-24)11-26-17/h1-5,11,15,25H,6-9,12H2
• InChIKey: ZOBYMRPCUSWMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-(4-{[2-fluoro-3-(trifluoromethyl)benzyl]amino}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7106275
• LogD (pH = 7.4): 2.2446883
• Log P: 3.7029526
• Molar Refractivity: 95.3239 cm^3
• Polarizability: 34.600895 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.21
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 5