1-(thiophen-2-ylmethyl)piperidin-4-one

• ChemBase ID: 263338
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: N1(Cc2sccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C10H13NOS/c12-9-3-5-11(6-4-9)8-10-2-1-7-13-10/h1-2,7H,3-6,8H2
• InChIKey: NPPMKIGUADGFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)piperidin-4-one
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)piperidin-4-one
• Synonyms: 1-(thiophen-2-ylmethyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09933109
• PubChem SID: 164319248
• PubChem CID: 18001837

CALCULATED PROPERTIES

• Acid pKa: 18.15546
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64615154
• LogD (pH = 7.4): 1.741584
• Log P: 1.8104873
• Molar Refractivity: 53.966 cm^3
• Polarizability: 20.897947 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%