5-chloro-8-[2-(piperidin-4-yl)ethoxy]quinoline hydrochloride

• ChemBase ID: 46291
• Molecular Formular: C16H20Cl2N2O
• Molecular Mass: 327.2488
• Monoisotopic Mass: 326.09526863
• SMILES: c12c(nccc2)c(ccc1Cl)OCCC1CCNCC1.Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C16H19ClN2O.ClH/c17-14-3-4-15(16-13(14)2-1-8-19-16)20-11-7-12-5-9-18-10-6-12;/h1-4,8,12,18H,5-7,9-11H2;1H
• InChIKey: XUYAUOFKPYXBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-[2-(piperidin-4-yl)ethoxy]quinoline hydrochloride
• IUPAC Traditional name: 5-chloro-8-[2-(piperidin-4-yl)ethoxy]quinoline hydrochloride
• Synonyms: 5-Chloro-8-quinolinyl 2-(4-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560178
• PubChem SID: 162051054
• PubChem CID: 56829819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18348658
• LogD (pH = 7.4): 0.2730501
• Log P: 3.0482478
• Molar Refractivity: 80.8997 cm^3
• Polarizability: 33.19194 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