2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 822626
• Molecular Formular: C20H24F3N3O2
• Molecular Mass: 395.4186696
• Monoisotopic Mass: 395.18206168
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CC=C
• InChI: InChI=1S/C20H24F3N3O2/c1-3-9-25(10-4-2)18(27)13-17-19(28)24-8-11-26(17)14-15-6-5-7-16(12-15)20(21,22)23/h3-7,12,17H,1-2,8-11,13-14H2,(H,24,28)
• InChIKey: MUSRNUCEWQQHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-diallyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.803843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2450967
• LogD (pH = 7.4): 2.5401037
• Log P: 2.5455444
• Molar Refractivity: 101.8792 cm^3
• Polarizability: 38.030285 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -2.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8