3-(1-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperidin-2-yl)pyridine

• ChemBase ID: 216895
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1c(ccc(c1)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN1CCCCC1c1cccnc1)C(C)C
• InChI: InChI=1S/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3
• InChIKey: WXTJRJWXLDFKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-{1-[2-(2-isopropyl-5-methylphenoxy)ethyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164272805
• PubChem CID: 16407067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1469939
• LogD (pH = 7.4): 3.901174
• Log P: 5.0095835
• Molar Refractivity: 104.0402 cm^3
• Polarizability: 40.638783 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds