2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 735068
• Molecular Formular: C16H18F3NO3
• Molecular Mass: 329.3142296
• Monoisotopic Mass: 329.1238781
• SMILES: N1(C(=O)COC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c1-23-10-14(21)20-7-3-5-12(9-20)15(22)11-4-2-6-13(8-11)16(17,18)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3
• InChIKey: LGMQIHRNIGCXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: [1-(methoxyacetyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.257706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.104048
• LogD (pH = 7.4): 2.104048
• Log P: 2.104048
• Molar Refractivity: 78.7314 cm^3
• Polarizability: 29.306614 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.46
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3