5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-ol

• ChemBase ID: 117414
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: n1c(cc(c(c1)OC)O)CN1CCC(CC1)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCC(CC1)C
• InChI: InChI=1S/C13H20N2O2/c1-10-3-5-15(6-4-10)9-11-7-12(16)13(17-2)8-14-11/h7-8,10H,3-6,9H2,1-2H3,(H,14,16)
• InChIKey: LELVLJUFKXBNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-ol
• IUPAC Traditional name: 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-ol
• Synonyms: 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-ol

Database IDs

• MDL Number: MFCD16653136
• PubChem SID: 162102137
• PubChem CID: 33679497

CALCULATED PROPERTIES

• Acid pKa: 10.467197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011090744
• LogD (pH = 7.4): 1.2845018
• Log P: 1.4545907
• Molar Refractivity: 67.0563 cm^3
• Polarizability: 26.23623 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.698

Product Information

• Purity: 95+%