3-{1-[2-(2-propoxyphenyl)ethyl]piperidin-2-yl}pyridine

• ChemBase ID: 190521
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O/c1-2-16-24-21-11-4-3-8-18(21)12-15-23-14-6-5-10-20(23)19-9-7-13-22-17-19/h3-4,7-9,11,13,17,20H,2,5-6,10,12,14-16H2,1H3
• InChIKey: CXMQRCPGLWUBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-propoxyphenyl)ethyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(2-propoxyphenyl)ethyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164246431
• PubChem CID: 3144213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1243643
• LogD (pH = 7.4): 2.7027678
• Log P: 4.3418965
• Molar Refractivity: 99.3594 cm^3
• Polarizability: 38.87266 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds