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

• ChemBase ID: 685042
• Molecular Formular: C25H33N5OS
• Molecular Mass: 451.62742
• Monoisotopic Mass: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](CN(CC1)C)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H33N5OS/c1-27-14-15-29(21(18-27)20-10-6-5-7-11-20)19-22-23(26-25-30(22)16-17-32-25)24(31)28-12-8-3-2-4-9-13-28/h5-7,10-11,16-17,21H,2-4,8-9,12-15,18-19H2,1H3/t21-/m1/s1
• InChIKey: RLKULZHOPHYQHY-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4501457
• LogD (pH = 7.4): 3.1766798
• Log P: 3.7093546
• Molar Refractivity: 142.1093 cm^3
• Polarizability: 49.93537 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: 4.08
• LOG S: -2.35
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 4