3-(1-{2-[4-(propan-2-yloxy)phenoxy]ethyl}piperidin-2-yl)pyridine

• ChemBase ID: 217179
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)OCCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C21H28N2O2/c1-17(2)25-20-10-8-19(9-11-20)24-15-14-23-13-4-3-7-21(23)18-6-5-12-22-16-18/h5-6,8-12,16-17,21H,3-4,7,13-15H2,1-2H3
• InChIKey: WFGYKJPBHDEMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[4-(propan-2-yloxy)phenoxy]ethyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-{1-[2-(4-isopropoxyphenoxy)ethyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164273089
• PubChem CID: 16407287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0325991
• LogD (pH = 7.4): 2.7917957
• Log P: 3.8668647
• Molar Refractivity: 100.4388 cm^3
• Polarizability: 39.599743 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds