1-(2,1-benzoxazole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 313762
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1onc2c1cccc2)n1cccn1
• InChI: InChI=1S/C17H16N4O4/c22-15(14-12-4-1-2-5-13(12)19-25-14)20-10-6-17(7-11-20,16(23)24)21-9-3-8-18-21/h1-5,8-9H,6-7,10-11H2,(H,23,24)
• InChIKey: NQYNHJKDQBWYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1-benzoxazole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1-benzoxazole-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1-benzisoxazol-3-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.929539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7086299
• LogD (pH = 7.4): -2.326525
• Log P: 0.87498486
• Molar Refractivity: 98.8763 cm^3
• Polarizability: 33.96467 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -2.9
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 3