1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 662034
• Molecular Formular: C18H22FN3
• Molecular Mass: 299.3857832
• Monoisotopic Mass: 299.17977594
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3/c1-2-15-3-6-17(20-13-15)14-21-9-11-22(12-10-21)18-7-4-16(19)5-8-18/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: QLTXAAVUNCTLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4912152
• LogD (pH = 7.4): 3.5540745
• Log P: 3.617374
• Molar Refractivity: 88.3288 cm^3
• Polarizability: 33.421455 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -1.54
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4