1-benzyl-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 286543
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(CC(O)(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H19NO2/c15-11-13(16)7-4-8-14(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,15-16H,4,7-11H2
• InChIKey: XOFDNFCDAYQIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-benzyl-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-benzyl-3-(hydroxymethyl)piperidin-3-ol

Database IDs

• MDL Number: MFCD21602831
• PubChem SID: 180672074
• PubChem CID: 14025339

CALCULATED PROPERTIES

• Acid pKa: 13.5752735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1702344
• LogD (pH = 7.4): -0.49865392
• Log P: 0.9237718
• Molar Refractivity: 64.2861 cm^3
• Polarizability: 25.252884 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%