1-cyclobutyl-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 566614
• Molecular Formular: C17H20F3NO
• Molecular Mass: 311.3420096
• Monoisotopic Mass: 311.14969893
• SMILES: C(c1cc(C(=O)C2CN(C3CCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C17H20F3NO/c18-17(19,20)14-6-1-4-12(10-14)16(22)13-5-3-9-21(11-13)15-7-2-8-15/h1,4,6,10,13,15H,2-3,5,7-9,11H2
• InChIKey: FLHXVEUWLLPBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-cyclobutyl-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: (1-cyclobutyl-3-piperidinyl)[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0336066
• LogD (pH = 7.4): 2.772332
• Log P: 3.9614084
• Molar Refractivity: 79.819 cm^3
• Polarizability: 29.87135 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.1
• LOG S: -3.96
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3