1-benzyl-4-hydroxypiperidine-4-carboxamide

• ChemBase ID: 53709
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(C(=O)N)(CCN(CC1)Cc1ccccc1)O
• Canonical SMILES: NC(=O)C1(O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-12(16)13(17)6-8-15(9-7-13)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,14,16)
• InChIKey: YZVZPVSOBJCEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-hydroxypiperidine-4-carboxamide
• IUPAC Traditional name: 1-benzyl-4-hydroxypiperidine-4-carboxamide
• Synonyms: 1-Benzyl-4-hydroxypiperidine-4-carboxamide

Database IDs

• CAS Number: 27771-25-1
• MDL Number: MFCD17947481
• PubChem SID: 162058472
• PubChem CID: 22744520

CALCULATED PROPERTIES

• Acid pKa: 12.746888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7752964
• LogD (pH = 7.4): -1.0312557
• Log P: 0.13189001
• Molar Refractivity: 66.2716 cm^3
• Polarizability: 25.840553 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%