1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase ID: 772025
• Molecular Formular: C25H33N5OS
• Molecular Mass: 451.62742
• Monoisotopic Mass: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H33N5OS/c1-27-14-15-28(18-21(27)20-10-6-5-7-11-20)19-22-23(26-25-30(22)16-17-32-25)24(31)29-12-8-3-2-4-9-13-29/h5-7,10-11,16-17,21H,2-4,8-9,12-15,18-19H2,1H3
• InChIKey: CRQRSVUCSIMAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC Traditional name: 1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-[(4-methyl-3-phenyl-1-piperazinyl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3318783
• LogD (pH = 7.4): 3.083272
• Log P: 3.7093546
• Molar Refractivity: 142.1093 cm^3
• Polarizability: 49.935375 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: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -2.89
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 4