[1-(3-methoxyphenyl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase ID: 736363
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1cc(OC)ccc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(17-8-7-9-18(14-17)28-3)24(2)15-19-20(23-22-26(19)12-13-29-22)21(27)25-10-5-4-6-11-25/h7-9,12-14,16H,4-6,10-11,15H2,1-3H3
• InChIKey: SSQHCSMUQTYHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxyphenyl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [1-(3-methoxyphenyl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• Synonyms: 1-(3-methoxyphenyl)-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Log P: 3.1722343
• Molar Refractivity: 128.069 cm^3
• Polarizability: 44.29515 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3051735
• LogD (pH = 7.4): 2.8854368

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -3.17
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0