1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(furan-2-yl)propan-1-one

• ChemBase ID: 592222
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: N1(C(=O)CCc2occc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)CCc1ccco1
• InChI: InChI=1S/C22H28FN3O2/c23-20-7-1-2-8-21(20)25-14-12-24(13-15-25)18-5-3-11-26(17-18)22(27)10-9-19-6-4-16-28-19/h1-2,4,6-8,16,18H,3,5,9-15,17H2
• InChIKey: FTJIEAUOQVAKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(furan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(furan-2-yl)propan-1-one
• Synonyms: 1-(2-fluorophenyl)-4-{1-[3-(2-furyl)propanoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2859803
• LogD (pH = 7.4): 2.7618947
• Log P: 2.9654622
• Molar Refractivity: 108.1224 cm^3
• Polarizability: 40.967506 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.64
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5