1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase ID: 431080
• Molecular Formular: C22H28FN5OS
• Molecular Mass: 429.5540232
• Monoisotopic Mass: 429.19985976
• SMILES: c12=NCCn1c(CC(=O)N1CC(N3CCN(c4c(F)cccc4)CC3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1csc2=NCCn12
• InChI: InChI=1S/C22H28FN5OS/c23-19-5-1-2-6-20(19)26-12-10-25(11-13-26)17-4-3-8-27(15-17)21(29)14-18-16-30-22-24-7-9-28(18)22/h1-2,5-6,16-17H,3-4,7-15H2
• InChIKey: VZDFCJZUDDRTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• Synonyms: 3-(2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.38340008
• LogD (pH = 7.4): 1.7235801
• Log P: 1.9557859
• Molar Refractivity: 120.6764 cm^3
• Polarizability: 45.136482 Å^3
• Polar Surface Area: 42.39 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: 2.06
• LOG S: -4.26
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 4