1-[2-(naphthalen-2-ylsulfanyl)acetyl]piperidin-4-one

• ChemBase ID: 268832
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: N1(C(=O)CSc2cc3c(cc2)cccc3)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)CSc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H17NO2S/c19-15-7-9-18(10-8-15)17(20)12-21-16-6-5-13-3-1-2-4-14(13)11-16/h1-6,11H,7-10,12H2
• InChIKey: BLHGHOGJGXJSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(naphthalen-2-ylsulfanyl)acetyl]piperidin-4-one
• IUPAC Traditional name: 1-[2-(naphthalen-2-ylsulfanyl)acetyl]piperidin-4-one
• Synonyms: 1-[2-(naphthalen-2-ylsulfanyl)acetyl]piperidin-4-one

Database IDs

• MDL Number: MFCD13624457
• PubChem SID: 164324742
• PubChem CID: 43218148

CALCULATED PROPERTIES

• Acid pKa: 18.496443
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.380962
• LogD (pH = 7.4): 2.380962
• Log P: 2.380962
• Molar Refractivity: 85.5903 cm^3
• Polarizability: 34.335224 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%