N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 674398
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C19H22N4O3/c24-18-17-12-15(6-5-14(17)13-26-18)21-19(25)23-10-2-1-4-16(23)7-11-22-9-3-8-20-22/h3,5-6,8-9,12,16H,1-2,4,7,10-11,13H2,(H,21,25)
• InChIKey: LWYQCWJPCOASJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-1H-2-benzofuran-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.961129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0790048
• LogD (pH = 7.4): 2.079138
• Log P: 2.079141
• Molar Refractivity: 109.641 cm^3
• Polarizability: 36.776806 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.83
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4