1-(2-fluorophenyl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase ID: 511014
• Molecular Formular: C22H26FN5OS
• Molecular Mass: 427.5381432
• Monoisotopic Mass: 427.1842097
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccccc1F)ccs2)N1CCCCC1
• InChI: InChI=1S/C22H26FN5OS/c23-17-6-2-3-7-18(17)26-12-10-25(11-13-26)16-19-20(24-22-28(19)14-15-30-22)21(29)27-8-4-1-5-9-27/h2-3,6-7,14-15H,1,4-5,8-13,16H2
• InChIKey: DDDDYXUQSUTVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• Synonyms: 5-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4188335
• LogD (pH = 7.4): 3.0511749
• Log P: 3.0697992
• Molar Refractivity: 129.3394 cm^3
• Polarizability: 43.72698 Å^3
• Polar Surface Area: 44.09 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: 2.45
• LOG S: -4.43
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 4