2-methoxy-1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one

• ChemBase ID: 273332
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N1(C(=O)COC)C(C2CCNCC2)CCCCC1
• Canonical SMILES: COCC(=O)N1CCCCCC1C1CCNCC1
• InChI: InChI=1S/C14H26N2O2/c1-18-11-14(17)16-10-4-2-3-5-13(16)12-6-8-15-9-7-12/h12-13,15H,2-11H2,1H3
• InChIKey: ZUZMVQUSRAJJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[2-(piperidin-4-yl)azepan-1-yl]ethanone
• Synonyms: 2-methoxy-1-[2-(piperidin-4-yl)azepan-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18917249
• PubChem SID: 164329242
• PubChem CID: 53588179

CALCULATED PROPERTIES

• Acid pKa: 19.80308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5192215
• LogD (pH = 7.4): -1.8509117
• Log P: 0.70200306
• Molar Refractivity: 72.1003 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%