4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 837115
• Molecular Formular: C22H26FN5O
• Molecular Mass: 395.4731432
• Monoisotopic Mass: 395.2121387
• SMILES: c12c(CN3CC(N4CCN(c5ccc(cc5)F)CC4)CCC3)cccc1non2
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H26FN5O/c23-18-6-8-19(9-7-18)27-11-13-28(14-12-27)20-4-2-10-26(16-20)15-17-3-1-5-21-22(17)25-29-24-21/h1,3,5-9,20H,2,4,10-16H2
• InChIKey: SPIIWFJWBKDDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2774942
• LogD (pH = 7.4): 1.9856216
• Log P: 3.629816
• Molar Refractivity: 112.6728 cm^3
• Polarizability: 43.36281 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -2.31
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4