3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 483454
• Molecular Formular: C24H30F3N3O2
• Molecular Mass: 449.5091096
• Monoisotopic Mass: 449.22901188
• SMILES: C(=O)(CC1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-3-9-23(10-4-2)11-6-13-30(23)21(31)16-20-22(32)28-12-14-29(20)17-18-7-5-8-19(15-18)24(25,26)27/h3-5,7-8,15,20H,1-2,6,9-14,16-17H2,(H,28,32)
• InChIKey: JXHSOLHQQTYSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.257858
• LogD (pH = 7.4): 3.5078564
• Log P: 3.5122
• Molar Refractivity: 118.49 cm^3
• Polarizability: 44.62746 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: 4.67
• LOG S: -3.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8