[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 290156
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: OCC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: OCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C12H18N2O/c15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11/h1-2,5-6,12,15H,3-4,7-10H2
• InChIKey: FOCPWJSNYIBBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol; {1-[(pyridin-4-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: [1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol
• Synonyms: (1-(Pyridin-4-ylmethyl)piperidin-4-yl)methanol

Database IDs

• CAS Number: 914349-22-7
• MDL Number: MFCD05864759
• PubChem SID: 180675687
• PubChem CID: 10058819

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3676076
• LogD (pH = 7.4): -0.6086811
• Log P: 0.4756305
• Molar Refractivity: 60.9861 cm^3
• Polarizability: 23.735096 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%