2-(4-benzylpiperidin-1-yl)quinolin-8-ol

• ChemBase ID: 117228
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: n1c(N2CCC(Cc3ccccc3)CC2)ccc2c1c(O)ccc2
• Canonical SMILES: Oc1cccc2c1nc(cc2)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O/c24-19-8-4-7-18-9-10-20(22-21(18)19)23-13-11-17(12-14-23)15-16-5-2-1-3-6-16/h1-10,17,24H,11-15H2
• InChIKey: KUYSWJINQATVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)quinolin-8-ol
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)quinolin-8-ol
• Synonyms: 2-(4-Benzylpiperidin-1-yl)quinolin-8-ol

Database IDs

• MDL Number: MFCD09240616
• PubChem SID: 162102051
• PubChem CID: 16835893

CALCULATED PROPERTIES

• Acid pKa: 9.327905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.655319
• LogD (pH = 7.4): 5.2146673
• Log P: 5.2455945
• Molar Refractivity: 98.0889 cm^3
• Polarizability: 38.601532 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.813

Product Information

• Purity: 95+%