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

• ChemBase ID: 217554
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1ccc(CCC(=O)C)cc1
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-18(25)7-8-19-9-11-21(12-10-19)26-16-15-24-14-3-2-6-22(24)20-5-4-13-23-17-20/h4-5,9-13,17,22H,2-3,6-8,14-16H2,1H3
• InChIKey: GQRMDNLGTXJRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273464
• PubChem CID: 16407556

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7842704
• LogD (pH = 7.4): 2.5351298
• Log P: 3.6630955
• Molar Refractivity: 104.2679 cm^3
• Polarizability: 40.836388 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds