1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 413805
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(oc(cc1)CN1CCN(Cc2cnccc2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ccc(o1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22FN3O/c22-20-6-2-1-5-19(20)21-8-7-18(26-21)16-25-12-10-24(11-13-25)15-17-4-3-9-23-14-17/h1-9,14H,10-13,15-16H2
• InChIKey: RSNPUMXKTKBRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-{[5-(2-fluorophenyl)-2-furyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81720513
• LogD (pH = 7.4): 2.5365574
• Log P: 3.038738
• Molar Refractivity: 100.7275 cm^3
• Polarizability: 39.87348 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -1.61
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5