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

• ChemBase ID: 274461
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1(c[nH]c(=O)cc1)C1N(CCC)CCCC1
• Canonical SMILES: CCCN1CCCCC1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C13H20N2O/c1-2-8-15-9-4-3-5-12(15)11-6-7-13(16)14-10-11/h6-7,10,12H,2-5,8-9H2,1H3,(H,14,16)
• InChIKey: DHHLBVKLGLWDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838820
• PubChem SID: 164330371
• PubChem CID: 54593176

CALCULATED PROPERTIES

• Acid pKa: 11.184525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.849033
• LogD (pH = 7.4): -0.42327514
• Log P: 1.3724385
• Molar Refractivity: 66.9136 cm^3
• Polarizability: 25.471182 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.283

Product Information

• Purity: 95%