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

• ChemBase ID: 218923
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1c(cc(C(=O)C)cc1)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(ccc1OCCN1CCCCC1c1cccnc1)C(=O)C
• InChI: InChI=1S/C21H26N2O3.C2H2O4/c1-16(24)17-8-9-20(21(14-17)25-2)26-13-12-23-11-4-3-7-19(23)18-6-5-10-22-15-18;3-1(4)2(5)6/h5-6,8-10,14-15,19H,3-4,7,11-13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: AZFCINRBUHYBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274833
• PubChem CID: 44667951

CALCULATED PROPERTIES

• Acid pKa: 16.140852
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.81108874
• LogD (pH = 7.4): 2.377749
• Log P: 2.6511292
• Molar Refractivity: 101.6742 cm^3
• Polarizability: 39.638092 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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