N-[1-(3-methoxybenzoyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 256105
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N1CC/C(=N\O)/CC1)c1cc(OC)ccc1
• Canonical SMILES: O/N=C/1\CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C13H16N2O3/c1-18-12-4-2-3-10(9-12)13(16)15-7-5-11(14-17)6-8-15/h2-4,9,17H,5-8H2,1H3
• InChIKey: HGXBFGRXHREYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methoxybenzoyl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(3-methoxybenzoyl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-(3-methoxybenzoyl)piperidin-4-one oxime

Database IDs

• MDL Number: MFCD09929587
• PubChem SID: 164312015
• PubChem CID: 24691337

CALCULATED PROPERTIES

• Acid pKa: 10.396865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1060027
• LogD (pH = 7.4): 1.1055747
• Log P: 1.1060101
• Molar Refractivity: 67.6901 cm^3
• Polarizability: 25.60007 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%