N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide

• ChemBase ID: 336524
• Molecular Formular: C18H22F3N3O3
• Molecular Mass: 385.3807896
• Monoisotopic Mass: 385.16132624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNC(=O)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3/c1-12(25)22-7-8-23-17(27)14-5-6-16(26)24(11-14)10-13-3-2-4-15(9-13)18(19,20)21/h2-4,9,14H,5-8,10-11H2,1H3,(H,22,25)(H,23,27)
• InChIKey: HXANXDGLVVNTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5082051
• LogD (pH = 7.4): 0.5082052
• Log P: 0.50820524
• Molar Refractivity: 92.5403 cm^3
• Polarizability: 34.68643 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -3.11
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6