1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione

• ChemBase ID: 365683
• Molecular Formular: C24H26F3N3O2
• Molecular Mass: 445.4773496
• Monoisotopic Mass: 445.19771175
• SMILES: C(=O)(N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)19-8-4-9-20(16-19)28-12-14-29(15-13-28)21-10-5-11-30(17-21)23(32)22(31)18-6-2-1-3-7-18/h1-4,6-9,16,21H,5,10-15,17H2
• InChIKey: PEQSYASNOFWUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione
• Synonyms: 2-oxo-1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9552875
• LogD (pH = 7.4): 4.1425962
• Log P: 4.2311945
• Molar Refractivity: 117.6239 cm^3
• Polarizability: 43.64674 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.18
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4