N-(2-methylprop-2-en-1-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 486730
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCC(=C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=C)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12(2)9-22-17(25)14-6-7-16(24)23(11-14)10-13-4-3-5-15(8-13)18(19,20)21/h3-5,8,14H,1,6-7,9-11H2,2H3,(H,22,25)
• InChIKey: QFGQYKDYDMDKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylprop-2-en-1-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methylprop-2-en-1-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-(2-methyl-2-propen-1-yl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4609532
• LogD (pH = 7.4): 2.4609535
• Log P: 2.4609535
• Molar Refractivity: 88.5914 cm^3
• Polarizability: 33.108257 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -4.14
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5