4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 773511
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1noc2c1CCCC2)n1cccn1
• InChI: InChI=1S/C17H20N4O4/c22-15(14-12-4-1-2-5-13(12)25-19-14)20-10-6-17(7-11-20,16(23)24)21-9-3-8-18-21/h3,8-9H,1-2,4-7,10-11H2,(H,23,24)
• InChIKey: NEKZNDXSGZWHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6226237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7042394
• LogD (pH = 7.4): -2.1577506
• Log P: 1.0532938
• Molar Refractivity: 100.0623 cm^3
• Polarizability: 33.015118 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: 0.13
• LOG S: -3.13
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 3