4-(1H-pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 553770
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1cscc1
• InChI: InChI=1S/C15H17N3O3S/c19-13(10-12-2-9-22-11-12)17-7-3-15(4-8-17,14(20)21)18-6-1-5-16-18/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,20,21)
• InChIKey: GWWBROGICZQURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(3-thienylacetyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.145982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3982857
• LogD (pH = 7.4): -2.0964243
• Log P: 0.97571856
• Molar Refractivity: 92.6358 cm^3
• Polarizability: 31.191837 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.61
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4