3-hydroxy-N-(piperidin-2-ylmethyl)benzamide

• ChemBase ID: 266871
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(NCC1NCCCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)NCC1CCCCN1
• InChI: InChI=1S/C13H18N2O2/c16-12-6-3-4-10(8-12)13(17)15-9-11-5-1-2-7-14-11/h3-4,6,8,11,14,16H,1-2,5,7,9H2,(H,15,17)
• InChIKey: MGMBCHOUXNLNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(piperidin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-hydroxy-N-(piperidin-2-ylmethyl)benzamide
• Synonyms: 3-hydroxy-N-(piperidin-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09806454
• PubChem SID: 164322781
• PubChem CID: 20118628

CALCULATED PROPERTIES

• Acid pKa: 8.7600565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8753473
• LogD (pH = 7.4): -0.7547175
• Log P: 0.3489536
• Molar Refractivity: 66.5506 cm^3
• Polarizability: 25.610645 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%