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

• ChemBase ID: 407534
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1csc(n1)C
• InChI: InChI=1S/C15H18N4O3S/c1-11-17-12(10-23-11)9-13(20)18-7-3-15(4-8-18,14(21)22)19-6-2-5-16-19/h2,5-6,10H,3-4,7-9H2,1H3,(H,21,22)
• InChIKey: ZUWCNVVNOYRNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9971313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3261299
• LogD (pH = 7.4): -2.8910093
• Log P: -0.082705475
• Molar Refractivity: 94.8071 cm^3
• Polarizability: 32.11434 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.04
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4