5-chloro-8-(piperidin-3-ylmethoxy)quinoline hydrochloride

• ChemBase ID: 47073
• Molecular Formular: C15H18Cl2N2O
• Molecular Mass: 313.22222
• Monoisotopic Mass: 312.07961857
• SMILES: c12c(c(OCC3CNCCC3)ccc1Cl)nccc2.Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)OCC1CCCNC1.Cl
• InChI: InChI=1S/C15H17ClN2O.ClH/c16-13-5-6-14(15-12(13)4-2-8-18-15)19-10-11-3-1-7-17-9-11;/h2,4-6,8,11,17H,1,3,7,9-10H2;1H
• InChIKey: KEWANYLYPIJGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-(piperidin-3-ylmethoxy)quinoline hydrochloride
• IUPAC Traditional name: 5-chloro-8-(piperidin-3-ylmethoxy)quinoline hydrochloride
• Synonyms: 5-Chloro-8-(3-piperidinylmethoxy)quinoline hydrochloride

Database IDs

• MDL Number: MFCD13560958
• PubChem SID: 162051836
• PubChem CID: 56830961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49884602
• LogD (pH = 7.4): 0.15888813
• Log P: 2.7231896
• Molar Refractivity: 76.1229 cm^3
• Polarizability: 31.347118 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