1-(4-aminopiperidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 266507
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CCC(CC1)N
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)N
• InChI: InChI=1S/C14H20N2O2/c1-18-13-4-2-3-11(9-13)10-14(17)16-7-5-12(15)6-8-16/h2-4,9,12H,5-8,10,15H2,1H3
• InChIKey: AAUUYHOALYOCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
• Synonyms: 1-(4-aminopiperidin-1-yl)-2-(3-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09814595
• PubChem SID: 164322417
• PubChem CID: 20116265

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: 27.738495 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%