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

• ChemBase ID: 690072
• Molecular Formular: C13H15N5O3S
• Molecular Mass: 321.3549
• Monoisotopic Mass: 321.08956037
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(cs2)C(=O)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1scc(n1)C(=O)N)n1cccn1
• InChI: InChI=1S/C13H15N5O3S/c14-10(19)9-8-22-12(16-9)17-6-2-13(3-7-17,11(20)21)18-5-1-4-15-18/h1,4-5,8H,2-3,6-7H2,(H2,14,19)(H,20,21)
• InChIKey: PBGJQTSTGXLPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6103544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2942822
• LogD (pH = 7.4): -2.7395885
• Log P: 0.47253716
• Molar Refractivity: 90.4235 cm^3
• Polarizability: 29.521782 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -1.98
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4