1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 350554
• Molecular Formular: C22H18F3NO2
• Molecular Mass: 385.3790296
• Monoisotopic Mass: 385.12896348
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H18F3NO2/c1-2-15-5-3-6-17(13-15)21(28)26-12-4-7-18(14-26)20(27)16-8-10-19(11-9-16)22(23,24)25/h1,3,5-6,8-11,13,18H,4,7,12,14H2
• InChIKey: AAQMCUKSSFKMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(3-ethynylbenzoyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.350431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.283179
• LogD (pH = 7.4): 4.2831793
• Log P: 4.2831793
• Molar Refractivity: 98.1208 cm^3
• Polarizability: 36.718422 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: 4.24
• LOG S: -6.33
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4