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

• ChemBase ID: 218846
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1cc(C(=O)C)ccc1.C(=O)(C(=O)O)O
• Canonical SMILES: CC(=O)c1cccc(c1)OCCN1CCCCC1c1cccnc1.OC(=O)C(=O)O
• InChI: InChI=1S/C20H24N2O2.C2H2O4/c1-16(23)17-6-4-8-19(14-17)24-13-12-22-11-3-2-9-20(22)18-7-5-10-21-15-18;3-1(4)2(5)6/h4-8,10,14-15,20H,2-3,9,11-13H2,1H3;(H,3,4)(H,5,6)
• InChIKey: DWDQEWYOSFPGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274756
• PubChem CID: 44667905

CALCULATED PROPERTIES

• Acid pKa: 15.953014
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6671988
• LogD (pH = 7.4): 2.3603303
• Log P: 2.8088005
• Molar Refractivity: 95.211 cm^3
• Polarizability: 37.127674 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds