8-[2-(piperidin-3-yl)ethoxy]quinoline hydrochloride

• ChemBase ID: 46696
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: c12ncccc2cccc1OCCC1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)CCOc1cccc2c1nccc2.Cl
• InChI: InChI=1S/C16H20N2O.ClH/c1-5-14-6-3-10-18-16(14)15(7-1)19-11-8-13-4-2-9-17-12-13;/h1,3,5-7,10,13,17H,2,4,8-9,11-12H2;1H
• InChIKey: BGCJZUWWEGTMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(piperidin-3-yl)ethoxy]quinoline hydrochloride
• IUPAC Traditional name: 8-[2-(piperidin-3-yl)ethoxy]quinoline hydrochloride
• Synonyms: 8-[2-(3-Piperidinyl)ethoxy]quinoline hydrochloride

Database IDs

• MDL Number: MFCD13560583
• PubChem SID: 162051459
• PubChem CID: 53410313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7131323
• LogD (pH = 7.4): -0.33612746
• Log P: 2.5221567
• Molar Refractivity: 76.0179 cm^3
• Polarizability: 31.376255 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