3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 552711
• Molecular Formular: C19H24F3N3O2
• Molecular Mass: 383.4079696
• Monoisotopic Mass: 383.18206168
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)15-6-4-5-14(11-15)13-25-10-7-23-18(27)16(25)12-17(26)24-8-2-1-3-9-24/h4-6,11,16H,1-3,7-10,12-13H2,(H,23,27)
• InChIKey: FXYYFICVPQJDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: 3-[2-oxo-2-(1-piperidinyl)ethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.720315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6580782
• LogD (pH = 7.4): 1.928575
• Log P: 1.9334109
• Molar Refractivity: 95.6958 cm^3
• Polarizability: 36.003242 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -2.39