N-benzyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 792615
• Molecular Formular: C23H27F3N2O2
• Molecular Mass: 420.4678896
• Monoisotopic Mass: 420.20246277
• SMILES: C(CC(N1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)C)(F)(F)F
• Canonical SMILES: CC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-17(15-23(24,25)26)28-12-10-20(11-13-28)30-21-9-5-8-19(14-21)22(29)27-16-18-6-3-2-4-7-18/h2-9,14,17,20H,10-13,15-16H2,1H3,(H,27,29)
• InChIKey: MJMMOLQVEVYWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-benzyl-3-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-benzyl-3-{[1-(3,3,3-trifluoro-1-methylpropyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4803821
• LogD (pH = 7.4): 3.2568555
• Log P: 3.968386
• Molar Refractivity: 110.8807 cm^3
• Polarizability: 41.792057 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.76
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7