1-(2-fluorophenyl)-4-[(4-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase ID: 828561
• Molecular Formular: C27H30FN3O3
• Molecular Mass: 463.5438032
• Monoisotopic Mass: 463.22712006
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O3/c28-24-4-1-2-5-25(24)30-17-15-29(16-18-30)20-21-7-9-22(10-8-21)34-23-11-13-31(14-12-23)27(32)26-6-3-19-33-26/h1-10,19,23H,11-18,20H2
• InChIKey: UAOZEFANLDJMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(4-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(4-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-(4-{[1-(2-furoyl)-4-piperidinyl]oxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.11322
• LogD (pH = 7.4): 3.5972447
• Log P: 3.8060346
• Molar Refractivity: 130.6126 cm^3
• Polarizability: 49.1824 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -5.02
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 6