5-chloro-7-[(4-methylpiperidin-1-yl)methyl]quinolin-8-ol

• ChemBase ID: 113354
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c1(c(c2c(c(c1)Cl)cccn2)O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(Cl)c2c(c1O)nccc2
• InChI: InChI=1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3
• InChIKey: OSUFRGXKNGENED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-[(4-methylpiperidin-1-yl)methyl]quinolin-8-ol
• IUPAC Traditional name: 5-chloro-7-[(4-methylpiperidin-1-yl)methyl]quinolin-8-ol
• Synonyms: 5-Chloro-7-[(4-methylpiperidin-1-yl)methyl]quinolin-8-ol

Database IDs

• MDL Number: MFCD01205322
• PubChem SID: 162097890
• PubChem CID: 683336

CALCULATED PROPERTIES

• Acid pKa: 7.017658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8369802
• LogD (pH = 7.4): 2.147938
• Log P: 2.245685
• Molar Refractivity: 81.9983 cm^3
• Polarizability: 33.114616 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.804

Product Information

• Purity: 95+%