1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 727351
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc(cs2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1scc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C16H22N4O2S/c1-12(2)13-11-23-14(18-13)10-19-8-4-16(5-9-19,15(21)22)20-7-3-6-17-20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,21,22)
• InChIKey: ALDDFBUKBZNVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3760457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7505175
• LogD (pH = 7.4): -0.91977566
• Log P: -0.7543481
• Molar Refractivity: 99.4778 cm^3
• Polarizability: 34.188778 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -6.13
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5