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

• ChemBase ID: 217022
• Molecular Formular: C23H32N2O
• Molecular Mass: 352.51298
• Monoisotopic Mass: 352.25146365
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c(ccc(c1)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCCN1CCCCC1c1cccnc1)C(C)C
• InChI: InChI=1S/C23H32N2O/c1-18(2)21-11-10-19(3)16-23(21)26-15-7-14-25-13-5-4-9-22(25)20-8-6-12-24-17-20/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3
• InChIKey: YLWNQOPFOUQOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272932
• PubChem CID: 16407163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0613952
• LogD (pH = 7.4): 3.774146
• Log P: 5.0695434
• Molar Refractivity: 108.9056 cm^3
• Polarizability: 42.48503 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds