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

• ChemBase ID: 715006
• Molecular Formular: C20H27F3N2O3
• Molecular Mass: 400.4351896
• Monoisotopic Mass: 400.19737739
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(C(=O)NCCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C20H27F3N2O3/c1-3-10-24-18(27)25-11-8-19(9-12-25,17(26)28-4-2)14-15-6-5-7-16(13-15)20(21,22)23/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,27)
• InChIKey: JJCKRDCMCIDSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7745726
• LogD (pH = 7.4): 3.7745726
• Log P: 3.7745728
• Molar Refractivity: 100.1756 cm^3
• Polarizability: 37.753887 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -6.14
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3