4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

• ChemBase ID: 350272
• Molecular Formular: C11H13F3N4O
• Molecular Mass: 274.2423296
• Monoisotopic Mass: 274.10414572
• SMILES: c1(N2CC(=O)NCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1NCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H13F3N4O/c12-11(13,14)3-1-8-2-4-16-10(17-8)18-6-5-15-9(19)7-18/h2,4H,1,3,5-7H2,(H,15,19)
• InChIKey: FJHNDSZNIHOGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• IUPAC Traditional name: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• Synonyms: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.096901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0183579
• LogD (pH = 7.4): 1.0262835
• Log P: 1.0263934
• Molar Refractivity: 62.5341 cm^3
• Polarizability: 22.481373 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.02
• LOG S: -2.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3