1-(thiophene-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 383252
• Molecular Formular: C18H16F3NO2S
• Molecular Mass: 367.3853496
• Monoisotopic Mass: 367.08538442
• SMILES: N1(C(=O)c2cscc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C18H16F3NO2S/c19-18(20,21)15-5-1-3-12(9-15)16(23)13-4-2-7-22(10-13)17(24)14-6-8-25-11-14/h1,3,5-6,8-9,11,13H,2,4,7,10H2
• InChIKey: BCNMNIXIOFVLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.25445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9127858
• LogD (pH = 7.4): 3.9127858
• Log P: 3.9127858
• Molar Refractivity: 90.0543 cm^3
• Polarizability: 32.945763 Å^3
• Polar Surface Area: 37.38 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: 3.75
• LOG S: -5.25
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3