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

• ChemBase ID: 285979
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1CCC(CC1)OCC)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O3/c1-3-21-15-7-9-18(10-8-15)16(20)17-14-6-4-5-13(11-14)12(2)19/h4-6,11,15H,3,7-10H2,1-2H3,(H,17,20)
• InChIKey: ZTBUIVDLHRYLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602683
• PubChem SID: 180671510
• PubChem CID: 61173458

CALCULATED PROPERTIES

• Acid pKa: 13.121829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2004043
• LogD (pH = 7.4): 1.2004036
• Log P: 1.2004044
• Molar Refractivity: 83.018 cm^3
• Polarizability: 31.098316 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%