2-(4-hydroxyphenyl)-2-(piperidin-1-yl)acetonitrile

• ChemBase ID: 215955
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(C(C#N)c2ccc(cc2)O)CCCCC1
• Canonical SMILES: N#CC(c1ccc(cc1)O)N1CCCCC1
• InChI: InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2
• InChIKey: HNFAREZIVBKEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-(piperidin-1-yl)acetonitrile
• IUPAC Traditional name: girgensonine

Database IDs

• PubChem SID: 164271865
• PubChem CID: 442638

CALCULATED PROPERTIES

• Acid pKa: 9.470546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0323703
• LogD (pH = 7.4): 2.2029335
• Log P: 2.2093318
• Molar Refractivity: 63.5328 cm^3
• Polarizability: 24.457296 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds