2-(piperidin-4-ylmethoxy)pyridine hydrochloride

• ChemBase ID: 31429
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: n1c(OCC2CCNCC2)cccc1.Cl
• Canonical SMILES: N1CCC(CC1)COc1ccccn1.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-2-6-13-11(3-1)14-9-10-4-7-12-8-5-10;/h1-3,6,10,12H,4-5,7-9H2;1H
• InChIKey: YXNMUIWNBZCYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-ylmethoxy)pyridine hydrochloride
• Synonyms: 2-(Piperidin-4-ylmethoxy)-pyridine hydrochloride

Database IDs

• MDL Number: MFCD11506568
• PubChem SID: 160994736
• PubChem CID: 24746775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9358056
• LogD (pH = 7.4): -1.473945
• Log P: 1.2967186
• Molar Refractivity: 55.6522 cm^3
• Polarizability: 21.95742 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false