2-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 184049
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(C(c2cnccc2)CCCC1)CCO
• Canonical SMILES: OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C12H18N2O/c15-9-8-14-7-2-1-5-12(14)11-4-3-6-13-10-11/h3-4,6,10,12,15H,1-2,5,7-9H2
• InChIKey: IYQAULQBUDUAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(pyridin-3-yl)piperidin-1-yl]ethanol

Database IDs

• PubChem SID: 164239959
• PubChem CID: 3734388

CALCULATED PROPERTIES

• Acid pKa: 15.592113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9901438
• LogD (pH = 7.4): -0.24600253
• Log P: 0.91700137
• Molar Refractivity: 60.5483 cm^3
• Polarizability: 23.734898 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds