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

• ChemBase ID: 216875
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1cc(cc(c1)C)C(C)C
• Canonical SMILES: Cc1cc(OCCN2CCCCC2c2cccnc2)cc(c1)C(C)C
• InChI: InChI=1S/C22H30N2O/c1-17(2)20-13-18(3)14-21(15-20)25-12-11-24-10-5-4-8-22(24)19-7-6-9-23-16-19/h6-7,9,13-17,22H,4-5,8,10-12H2,1-3H3
• InChIKey: WUFWLZQGLYJQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272785
• PubChem CID: 16407051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0938528
• LogD (pH = 7.4): 3.8361237
• Log P: 5.0095835
• Molar Refractivity: 104.0402 cm^3
• Polarizability: 40.63823 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