1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 518116
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H20N4O4/c1-11-13(12(2)24-18-11)10-14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-17-20/h3,6-7H,4-5,8-10H2,1-2H3,(H,22,23)
• InChIKey: KEECDKGBJHEZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.67779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9463795
• LogD (pH = 7.4): -3.4301758
• Log P: -0.24482076
• Molar Refractivity: 96.7132 cm^3
• Polarizability: 32.08995 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -1.94
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4