3-{1-[3-(2,6-dimethoxyphenoxy)propyl]piperidin-2-yl}pyridine

• ChemBase ID: 217173
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCCN1CCCCC1c1cccnc1)OC
• InChI: InChI=1S/C21H28N2O3/c1-24-19-10-5-11-20(25-2)21(19)26-15-7-14-23-13-4-3-9-18(23)17-8-6-12-22-16-17/h5-6,8,10-12,16,18H,3-4,7,9,13-15H2,1-2H3
• InChIKey: RMEWMSSUXAZHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2,6-dimethoxyphenoxy)propyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(2,6-dimethoxyphenoxy)propyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164273083
• PubChem CID: 16407281

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14253345
• LogD (pH = 7.4): 1.8984027
• Log P: 2.9957702
• Molar Refractivity: 102.6 cm^3
• Polarizability: 40.266514 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds