N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

• ChemBase ID: 613350
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15-6-2-3-9-18(15)22-19(24)20(25)23-11-5-8-17(13-23)26-14-16-7-4-10-21-12-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,24)
• InChIKey: QRNCRGCFPVCSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• Synonyms: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1896222
• LogD (pH = 7.4): 2.2489007
• Log P: 2.2497709
• Molar Refractivity: 100.0831 cm^3
• Polarizability: 37.88929 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5