4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 559009
• Molecular Formular: C21H22F4N2O
• Molecular Mass: 394.4057928
• Monoisotopic Mass: 394.16682621
• SMILES: C(c1cc(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O/c22-19-8-6-17(7-9-19)20(28)26-12-16-4-2-10-27(14-16)13-15-3-1-5-18(11-15)21(23,24)25/h1,3,5-9,11,16H,2,4,10,12-14H2,(H,26,28)
• InChIKey: SQQLFJADLXKMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-({1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.069839
• LogD (pH = 7.4): 3.7944708
• Log P: 4.3215494
• Molar Refractivity: 101.0061 cm^3
• Polarizability: 37.153763 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.55
• LOG S: -5.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5