3-(2-fluorophenyl)-3-phenyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 690289
• Molecular Formular: C23H23FN4O
• Molecular Mass: 390.4533232
• Monoisotopic Mass: 390.1855896
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H23FN4O/c24-21-10-5-4-9-19(21)20(18-7-2-1-3-8-18)17-22(29)27-13-15-28(16-14-27)23-25-11-6-12-26-23/h1-12,20H,13-17H2
• InChIKey: MUSQIXDSJVQNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-3-phenyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-3-phenyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{4-[3-(2-fluorophenyl)-3-phenylpropanoyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.750893
• LogD (pH = 7.4): 3.752986
• Log P: 3.7530127
• Molar Refractivity: 111.6011 cm^3
• Polarizability: 41.885483 Å^3
• Polar Surface Area: 49.33 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: 2.09
• LOG S: -5.52
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5