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

• ChemBase ID: 218585
• Molecular Formular: C22H29ClN2O3
• Molecular Mass: 404.93026
• Monoisotopic Mass: 404.18667048
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCOc1cc(C(=O)C)ccc1.Cl
• Canonical SMILES: CC(=O)c1cccc(c1)OCCOCCN1CCCCC1c1cccnc1.Cl
• InChI: InChI=1S/C22H28N2O3.ClH/c1-18(25)19-6-4-8-21(16-19)27-15-14-26-13-12-24-11-3-2-9-22(24)20-7-5-10-23-17-20;/h4-8,10,16-17,22H,2-3,9,11-15H2,1H3;1H
• InChIKey: CUSGNJIFJFZZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274495
• PubChem CID: 44667406

CALCULATED PROPERTIES

• Acid pKa: 15.952604
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.011218495
• LogD (pH = 7.4): 1.7807424
• Log P: 2.761825
• Molar Refractivity: 106.2545 cm^3
• Polarizability: 41.496105 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds