1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 425740
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c12=NCCn1c(CC(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1)cs2
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cc1csc2=NCCn12)C(=O)O)C
• InChI: InChI=1S/C18H25N3O3S/c1-13(2)4-6-18(16(23)24)5-3-8-20(12-18)15(22)10-14-11-25-17-19-7-9-21(14)17/h4,11H,3,5-10,12H2,1-2H3,(H,23,24)
• InChIKey: OWGRPYVAQQDIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9664226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.034637313
• LogD (pH = 7.4): -1.2174652
• Log P: 0.016125292
• Molar Refractivity: 100.6116 cm^3
• Polarizability: 37.913387 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.75
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5