1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane

• ChemBase ID: 764704
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N1CCCCCCC1
• InChI: InChI=1S/C22H29FN4O2/c23-18-8-4-5-9-20(18)26-14-12-25(13-15-26)16-21-24-19(17-29-21)22(28)27-10-6-2-1-3-7-11-27/h4-5,8-9,17H,1-3,6-7,10-16H2
• InChIKey: YKUZGBQAJUCJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane
• IUPAC Traditional name: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane
• Synonyms: 1-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0426834
• LogD (pH = 7.4): 3.2309723
• Log P: 3.2339883
• Molar Refractivity: 111.2459 cm^3
• Polarizability: 41.733864 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -2.91
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4