(1-benzylpiperidin-3-yl)methanol

• ChemBase ID: 41941
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(CC(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-11-13-7-4-8-14(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2
• InChIKey: GEXYNZFTVPXBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpiperidin-3-yl)methanol
• IUPAC Traditional name: (1-benzylpiperidin-3-yl)methanol
• Synonyms: (1-Benzyl-3-piperidinyl)methanol; (1-benzylpiperidin-3-yl)methanol

Database IDs

• CAS Number: 85387-44-6
• MDL Number: MFCD01452200
• PubChem SID: 162046704
• PubChem CID: 10398044

CALCULATED PROPERTIES

• Acid pKa: 15.431447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.579417
• LogD (pH = 7.4): -0.13087225
• Log P: 1.7348597
• Molar Refractivity: 63.0442 cm^3
• Polarizability: 24.65494 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.701

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%