1-(4-aminopiperidin-1-yl)-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 266720
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1CCC(CC1)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)N
• InChI: InChI=1S/C14H20N2O2/c1-18-13-5-3-2-4-11(13)10-14(17)16-8-6-12(15)7-9-16/h2-5,12H,6-10,15H2,1H3
• InChIKey: VQAIESJSFVIKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
• Synonyms: 1-(4-aminopiperidin-1-yl)-2-(2-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11164429
• PubChem SID: 164322630
• PubChem CID: 43135296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7129166
• LogD (pH = 7.4): -2.143983
• Log P: 0.30491015
• Molar Refractivity: 70.8262 cm^3
• Polarizability: 27.738668 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.181

Product Information

• Purity: 95%