3-{1-[4-(3-methoxyphenoxy)butyl]piperidin-2-yl}pyridine

• ChemBase ID: 217174
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O2/c1-24-19-9-6-10-20(16-19)25-15-5-4-14-23-13-3-2-11-21(23)18-8-7-12-22-17-18/h6-10,12,16-17,21H,2-5,11,13-15H2,1H3
• InChIKey: ITNCHSZVTBOMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(3-methoxyphenoxy)butyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[4-(3-methoxyphenoxy)butyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164273084
• PubChem CID: 16407282

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42457634
• LogD (pH = 7.4): 1.9716294
• Log P: 3.670804
• Molar Refractivity: 100.7814 cm^3
• Polarizability: 39.60108 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds