1-(3-methoxyphenyl)piperidin-4-one

• ChemBase ID: 265196
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2cc(OC)ccc2)CCC(=O)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(=O)CC1
• InChI: InChI=1S/C12H15NO2/c1-15-12-4-2-3-10(9-12)13-7-5-11(14)6-8-13/h2-4,9H,5-8H2,1H3
• InChIKey: FULBKNNHKLHNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)piperidin-4-one
• Synonyms: 1-(3-methoxyphenyl)piperidin-4-one

Database IDs

• CAS Number: 158553-32-3
• MDL Number: MFCD05864505
• PubChem SID: 164321106
• PubChem CID: 21350533

CALCULATED PROPERTIES

• Acid pKa: 18.382841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9042149
• LogD (pH = 7.4): 1.9065518
• Log P: 1.9065818
• Molar Refractivity: 59.4252 cm^3
• Polarizability: 22.535353 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%