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

• ChemBase ID: 217153
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1cc(ccc1C)C(C)C
• Canonical SMILES: CC(c1ccc(c(c1)OCCN1CCCCC1c1cccnc1)C)C
• InChI: InChI=1S/C22H30N2O/c1-17(2)19-10-9-18(3)22(15-19)25-14-13-24-12-5-4-8-21(24)20-7-6-11-23-16-20/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3
• InChIKey: CLWIQLXJKZBNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273063
• PubChem CID: 16407269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1446004
• LogD (pH = 7.4): 3.898315
• Log P: 5.0095835
• Molar Refractivity: 104.0402 cm^3
• Polarizability: 40.638733 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