2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 729787
• Molecular Formular: C19H25F2N3O2
• Molecular Mass: 365.4175064
• Monoisotopic Mass: 365.1914835
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H25F2N3O2/c20-16-5-4-15(17(21)13-16)12-18(25)24-10-8-22(9-11-24)14-19(26)23-6-2-1-3-7-23/h4-5,13H,1-3,6-12,14H2
• InChIKey: YLVWCNAYSQOUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• Synonyms: 1-[(2,4-difluorophenyl)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8921565
• LogD (pH = 7.4): 1.3424808
• Log P: 1.352686
• Molar Refractivity: 95.3063 cm^3
• Polarizability: 36.151382 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4