N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 824842
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C19H19N3O3/c23-18-16-10-15(7-6-14(16)12-25-18)21-19(24)22-9-2-1-5-17(22)13-4-3-8-20-11-13/h3-4,6-8,10-11,17H,1-2,5,9,12H2,(H,21,24)
• InChIKey: CCBAWMMSTIZHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-1H-2-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.227846
• LogD (pH = 7.4): 2.2954473
• Log P: 2.296401
• Molar Refractivity: 94.2389 cm^3
• Polarizability: 35.368225 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.31
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2