2-(1-benzylpiperidin-4-yl)ethan-1-ol

• ChemBase ID: 75037
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1(Cc2ccccc2)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H21NO/c16-11-8-13-6-9-15(10-7-13)12-14-4-2-1-3-5-14/h1-5,13,16H,6-12H2
• InChIKey: FBFPTWSKNJHCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-benzylpiperidin-4-yl)ethanol
• Synonyms: N-Benzyl-4-(2-hydroxyethyl)piperidine; 1-Benzyl-4-piperidineethanol; 1-Benzyl-4-(2-hydroxyethyl)piperidine; 2-(1-Benzylpiperidin-4-yl)ethanol; 1-苄基-4-(2-羟乙基)哌啶

Database IDs

• CAS Number: 76876-70-5
• MDL Number: MFCD00800492
• PubChem SID: 162039955
• PubChem CID: 2725029

CALCULATED PROPERTIES

• Acid pKa: 17.086569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2506746
• LogD (pH = 7.4): 0.20425428
• Log P: 2.059918
• Molar Refractivity: 67.821 cm^3
• Polarizability: 26.501024 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%