1-benzyl-3-hydroxypiperidine-3-carbonitrile hydrochloride

• ChemBase ID: 270052
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(CC(C#N)(O)CCC1)Cc1ccccc1.Cl
• Canonical SMILES: N#CC1(O)CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c14-10-13(16)7-4-8-15(11-13)9-12-5-2-1-3-6-12;/h1-3,5-6,16H,4,7-9,11H2;1H
• InChIKey: QKHFEQKASUETHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-hydroxypiperidine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 1-benzyl-3-hydroxypiperidine-3-carbonitrile hydrochloride
• Synonyms: 1-benzyl-3-hydroxypiperidine-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD17167198
• PubChem SID: 164325962
• PubChem CID: 50988800

CALCULATED PROPERTIES

• Acid pKa: 11.859977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4111366
• LogD (pH = 7.4): 1.4022816
• Log P: 1.4541844
• Molar Refractivity: 63.2079 cm^3
• Polarizability: 24.476261 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%