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

• ChemBase ID: 613041
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nccs2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccs1)n1cccn1
• InChI: InChI=1S/C12H14N4O2S/c17-10(18)12(16-6-1-4-14-16)2-7-15(8-3-12)11-13-5-9-19-11/h1,4-6,9H,2-3,7-8H2,(H,17,18)
• InChIKey: BZSMPUVHPPUPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.149072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22482353
• LogD (pH = 7.4): -1.8345271
• Log P: 0.8897285
• Molar Refractivity: 81.7171 cm^3
• Polarizability: 26.577541 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: 0.46
• LOG S: -1.23
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3