3-[2-(piperidin-2-yl)ethoxy]pyridine hydrochloride

• ChemBase ID: 46693
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: N1C(CCOc2cnccc2)CCCC1.Cl
• Canonical SMILES: C1CCC(NC1)CCOc1cccnc1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-2-8-14-11(4-1)6-9-15-12-5-3-7-13-10-12;/h3,5,7,10-11,14H,1-2,4,6,8-9H2;1H
• InChIKey: IKOSQZNPSFEXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-2-yl)ethoxy]pyridine hydrochloride
• IUPAC Traditional name: 3-[2-(piperidin-2-yl)ethoxy]pyridine hydrochloride
• Synonyms: 2-[2-(3-Pyridinyloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560580
• PubChem SID: 162051456
• PubChem CID: 56830402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0917962
• LogD (pH = 7.4): -1.4300126
• Log P: 1.2035917
• Molar Refractivity: 59.7663 cm^3
• Polarizability: 23.798243 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false