4-(1H-imidazol-1-yl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 572809
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nccs2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccs1)n1cncc1
• InChI: InChI=1S/C12H14N4O2S/c17-10(18)12(16-7-3-13-9-16)1-5-15(6-2-12)11-14-4-8-19-11/h3-4,7-9H,1-2,5-6H2,(H,17,18)
• InChIKey: XBBPCBVBTMFSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1340995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20641212
• LogD (pH = 7.4): -0.5058703
• Log P: 0.22158979
• Molar Refractivity: 70.6652 cm^3
• Polarizability: 26.582754 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -0.9
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3