ethyl 1-[(3-acetylphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 845233
• Molecular Formular: C25H28F3NO3
• Molecular Mass: 447.4899296
• Monoisotopic Mass: 447.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3cc(C(=O)C)ccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3NO3/c1-3-32-23(31)24(16-21-8-4-5-10-22(21)25(26,27)28)11-13-29(14-12-24)17-19-7-6-9-20(15-19)18(2)30/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: ZDSQHBUITIQGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-acetylphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-acetylphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(3-acetylbenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.334462
• LogD (pH = 7.4): 4.838153
• Log P: 5.060338
• Molar Refractivity: 118.0738 cm^3
• Polarizability: 44.60483 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.97
• LOG S: -4.12
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6