1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine

• ChemBase ID: 702423
• Molecular Formular: C22H26F3N3
• Molecular Mass: 389.4571496
• Monoisotopic Mass: 389.20788251
• SMILES: c1(CN2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H26F3N3/c23-19-7-3-8-20(24)18(19)16-26-10-4-5-17(15-26)27-11-13-28(14-12-27)22-9-2-1-6-21(22)25/h1-3,6-9,17H,4-5,10-16H2
• InChIKey: YKWHFRURSCTLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• Synonyms: 1-[1-(2,6-difluorobenzyl)-3-piperidinyl]-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.181551
• LogD (pH = 7.4): 3.9458742
• Log P: 4.5651975
• Molar Refractivity: 107.0288 cm^3
• Polarizability: 40.057236 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.37
• LOG S: -3.95
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4