N-(2,3-dihydro-1H-inden-2-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 716886
• Molecular Formular: C23H24F3N3O2
• Molecular Mass: 431.4507696
• Monoisotopic Mass: 431.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)19-8-4-3-7-17(19)14-29-10-9-27-22(31)20(29)13-21(30)28-18-11-15-5-1-2-6-16(15)12-18/h1-8,18,20H,9-14H2,(H,27,31)(H,28,30)
• InChIKey: CZEMFYGASQRCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6593585
• LogD (pH = 7.4): 2.9664006
• Log P: 2.9721587
• Molar Refractivity: 111.0045 cm^3
• Polarizability: 41.83328 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -3.19
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5