1-(2-fluorophenyl)-4-[(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 563053
• Molecular Formular: C28H32FN3O3
• Molecular Mass: 477.5703832
• Monoisotopic Mass: 477.24277012
• SMILES: C(=O)(N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1)c1cocc1
• Canonical SMILES: O=C(c1ccoc1)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H32FN3O3/c29-26-8-1-2-9-27(26)31-14-12-30(13-15-31)18-22-5-3-7-25(17-22)35-20-23-6-4-11-32(19-23)28(33)24-10-16-34-21-24/h1-3,5,7-10,16-17,21,23H,4,6,11-15,18-20H2
• InChIKey: IPGZZPLDQAPAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(3-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-(3-{[1-(3-furoyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.699788
• LogD (pH = 7.4): 4.1811404
• Log P: 4.3881907
• Molar Refractivity: 135.4543 cm^3
• Polarizability: 51.017582 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.9
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 7