2-phenyl-2-[(2H10)piperidin-2-yl](2H)ethan(2H2)amide

• ChemBase ID: 176619
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1CCCC(C(C(=O)N)c2ccccc2)N1
• Canonical SMILES: NC(=O)C(c1ccccc1)C1CCCCN1
• InChI: InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16)
• InChIKey: LJLMNWPXAYKPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[(^2H₁₀)piperidin-2-yl](^2H)ethan(^2H₂)amide
• IUPAC Traditional name: 2-phenyl-2-[(^2H₁₀)piperidin-2-yl](^2H)ethan(^2H₂)amide
• Synonyms: 2-Phenyl-2-(2-piperidyl)acetamide-d13; α-Phenyl-2-piperidineacetamide-d13 (Mixture of Diastereomers)

Database IDs

• PubChem SID: 164232529
• PubChem CID: 71751632

CALCULATED PROPERTIES

• Acid pKa: 16.515213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.859329
• LogD (pH = 7.4): -0.70819694
• Log P: 1.3020984
• Molar Refractivity: 63.7813 cm^3
• Polarizability: 25.22894 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - P335993

Labelled intermediate for the synthesis of Ritalinic Acid-d10.