1-(4-{2-[2-(pyridin-3-yl)piperidin-1-yl]ethoxy}phenyl)ethan-1-one

• ChemBase ID: 217293
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-16(23)17-7-9-19(10-8-17)24-14-13-22-12-3-2-6-20(22)18-5-4-11-21-15-18/h4-5,7-11,15,20H,2-3,6,12-14H2,1H3
• InChIKey: WUYDJMVKDTUGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[2-(pyridin-3-yl)piperidin-1-yl]ethoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{2-[2-(pyridin-3-yl)piperidin-1-yl]ethoxy}phenyl)ethanone

Database IDs

• PubChem SID: 164273203
• PubChem CID: 16407375

CALCULATED PROPERTIES

• Acid pKa: 16.27459
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66593605
• LogD (pH = 7.4): 2.359474
• Log P: 2.8088005
• Molar Refractivity: 95.211 cm^3
• Polarizability: 37.12706 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds