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

• ChemBase ID: 793472
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nccs2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccs1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-15(2,3)12-4-8-20(18-12)16(13(21)22)5-9-19(10-6-16)14-17-7-11-23-14/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,21,22)
• InChIKey: HRNFSXAMBWQCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.326461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9817362
• LogD (pH = 7.4): 0.27120966
• Log P: 2.9788995
• Molar Refractivity: 100.011 cm^3
• Polarizability: 33.811535 Å^3
• Polar Surface Area: 71.25 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: 2.14
• LOG S: -3.07
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4