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

• ChemBase ID: 216922
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1cc(C(C)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)OCCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C21H28N2O/c1-17(2)18-7-5-9-20(15-18)24-14-13-23-12-4-3-10-21(23)19-8-6-11-22-16-19/h5-9,11,15-17,21H,3-4,10,12-14H2,1-2H3
• InChIKey: LGWMZWJFYITHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272832
• PubChem CID: 16407086

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5973226
• LogD (pH = 7.4): 3.3437247
• Log P: 4.496162
• Molar Refractivity: 98.999 cm^3
• Polarizability: 38.871872 Å^3
• Polar Surface Area: 25.36 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds