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

• ChemBase ID: 217565
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-18(25)19-8-6-10-21(16-19)26-15-5-4-14-24-13-3-2-11-22(24)20-9-7-12-23-17-20/h6-10,12,16-17,22H,2-5,11,13-15H2,1H3
• InChIKey: RKUSPIIJEPLHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273475
• PubChem CID: 16407566

CALCULATED PROPERTIES

• Acid pKa: 15.953527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5878277
• LogD (pH = 7.4): 2.3521733
• Log P: 3.386123
• Molar Refractivity: 104.721 cm^3
• Polarizability: 40.81677 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