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

• ChemBase ID: 274157
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CC(N)(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1(N)CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2O/c14-13(11-16)7-4-8-15(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,16H,4,7-11,14H2
• InChIKey: QEWVFFOOCJNJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08234493
• PubChem SID: 164330067
• PubChem CID: 45489707

CALCULATED PROPERTIES

• Acid pKa: 14.745009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5542412
• LogD (pH = 7.4): -1.3078548
• Log P: 0.81689
• Molar Refractivity: 65.9436 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): 1.35

Product Information

• Purity: 95%