3-{1-[(3-butoxyphenyl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 187992
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3
• InChIKey: BRUBSSKMCMFYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-butoxyphenyl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(3-butoxyphenyl)methyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164243902
• PubChem CID: 3354489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8278744
• LogD (pH = 7.4): 3.60182
• Log P: 4.497804
• Molar Refractivity: 99.2054 cm^3
• Polarizability: 38.94843 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds