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

• ChemBase ID: 860974
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)/C=C/c2occc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)/C=C/c1ccco1
• InChI: InChI=1S/C22H26FN3O2/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/h1-2,4,6-10,16,18H,3,5,11-15,17H2/b10-9+
• InChIKey: XEDKDORLAQBCEV-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4732087
• LogD (pH = 7.4): 2.9785404
• Log P: 3.201893
• Molar Refractivity: 109.0617 cm^3
• Polarizability: 40.798717 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4