N-(3-acetylphenyl)-4-methoxypiperidine-1-carboxamide

• ChemBase ID: 285981
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N1CCC(CC1)OC)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O3/c1-11(18)12-4-3-5-13(10-12)16-15(19)17-8-6-14(20-2)7-9-17/h3-5,10,14H,6-9H2,1-2H3,(H,16,19)
• InChIKey: YFDNFDPWAUDEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-methoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-methoxypiperidine-1-carboxamide
• Synonyms: N-(3-acetylphenyl)-4-methoxypiperidine-1-carboxamide

Database IDs

• MDL Number: MFCD21602685
• PubChem SID: 180671512
• PubChem CID: 47194025

CALCULATED PROPERTIES

• Acid pKa: 13.121829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8435964
• LogD (pH = 7.4): 0.8435956
• Log P: 0.8435964
• Molar Refractivity: 78.2694 cm^3
• Polarizability: 29.261032 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%