1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 826027
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(ocn1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncoc1C(C)C)n1cccn1
• InChI: InChI=1S/C16H20N4O4/c1-11(2)13-12(17-10-24-13)14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-18-20/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: AVOHDOVFGRAWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.7222338
• Log P: 0.49366617
• Molar Refractivity: 95.9613 cm^3
• Polarizability: 31.969114 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5873084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2912742

供应商提供(Chembridge)

• Log P: -0.17
• LOG S: -2.79
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1