3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 450334
• Molecular Formular: C13H14F3NO
• Molecular Mass: 257.2515696
• Monoisotopic Mass: 257.10274873
• SMILES: C(c1ccc(C(=O)C2CNCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCNC1
• InChI: InChI=1S/C13H14F3NO/c14-13(15,16)11-5-3-9(4-6-11)12(18)10-2-1-7-17-8-10/h3-6,10,17H,1-2,7-8H2
• InChIKey: BGUUQDKRCNYJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)benzoyl]piperidine
• Synonyms: piperidin-3-yl[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49412757
• LogD (pH = 7.4): 0.652799
• Log P: 2.6682272
• Molar Refractivity: 62.7121 cm^3
• Polarizability: 23.296108 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -2.49
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2