2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 493021
• Molecular Formular: C17H21F4N3O2
• Molecular Mass: 375.3611528
• Monoisotopic Mass: 375.15698981
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-11(25)22-8-7-13-4-2-3-9-24(13)16(26)23-12-5-6-15(18)14(10-12)17(19,20)21/h5-6,10,13H,2-4,7-9H2,1H3,(H,22,25)(H,23,26)
• InChIKey: RZXMGXHREOPTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(acetylamino)ethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3372688
• LogD (pH = 7.4): 2.3372686
• Log P: 2.3372688
• Molar Refractivity: 89.6524 cm^3
• Polarizability: 32.521816 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.45
• LOG S: -4.03
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5