5-(1-ethylpiperidin-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 274463
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1(c[nH]c(=O)cc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H18N2O/c1-2-14-8-4-3-5-11(14)10-6-7-12(15)13-9-10/h6-7,9,11H,2-5,8H2,1H3,(H,13,15)
• InChIKey: MMRXAHLUPIUIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethylpiperidin-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(1-ethylpiperidin-2-yl)-1H-pyridin-2-one
• Synonyms: 5-(1-ethylpiperidin-2-yl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD18838821
• PubChem SID: 164330373
• PubChem CID: 54593178

CALCULATED PROPERTIES

• Acid pKa: 11.181257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2506888
• LogD (pH = 7.4): -0.66196656
• Log P: 0.9551397
• Molar Refractivity: 62.3896 cm^3
• Polarizability: 23.627495 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%