1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 536437
• Molecular Formular: C18H21N3OS2
• Molecular Mass: 359.50884
• Monoisotopic Mass: 359.11260431
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3c(ccs3)C)CCC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)C(=O)c1sccc1C)ccs2
• InChI: InChI=1S/C18H21N3OS2/c1-12-5-8-23-17(12)16(22)14-4-3-6-20(10-14)11-15-13(2)19-18-21(15)7-9-24-18/h5,7-9,14H,3-4,6,10-11H2,1-2H3
• InChIKey: JUOQLDIQKCDXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577797
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.608665
• LogD (pH = 7.4): 3.026383
• Log P: 3.1955788
• Molar Refractivity: 110.5002 cm^3
• Polarizability: 37.509293 Å^3
• Polar Surface Area: 37.61 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: 3.68
• LOG S: -3.73
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4