(3-amino-1-benzylpiperidin-4-yl)methanol

• ChemBase ID: 277978
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CC(C(CC1)CO)N)Cc1ccccc1
• Canonical SMILES: OCC1CCN(CC1N)Cc1ccccc1
• InChI: InChI=1S/C13H20N2O/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10,14H2
• InChIKey: QETCDVMSZOJWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-1-benzylpiperidin-4-yl)methanol
• IUPAC Traditional name: (3-amino-1-benzylpiperidin-4-yl)methanol
• Synonyms: (3-amino-1-benzylpiperidin-4-yl)methanol

Database IDs

• MDL Number: MFCD19982471
• PubChem SID: 164333888
• PubChem CID: 53621902

CALCULATED PROPERTIES

• Acid pKa: 15.418783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6170309
• LogD (pH = 7.4): -1.4867631
• Log P: 0.55307424
• Molar Refractivity: 66.0632 cm^3
• Polarizability: 26.176825 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%