3-(1-{2-[2-(3-phenoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase ID: 218021
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCOc1cc(Oc2ccccc2)ccc1.C(=O)(C(=O)O)O
• Canonical SMILES: O(CCN1CCCCC1c1cccnc1)CCOc1cccc(c1)Oc1ccccc1.OC(=O)C(=O)O
• InChI: InChI=1S/C26H30N2O3.C2H2O4/c1-2-9-23(10-3-1)31-25-12-6-11-24(20-25)30-19-18-29-17-16-28-15-5-4-13-26(28)22-8-7-14-27-21-22;3-1(4)2(5)6/h1-3,6-12,14,20-21,26H,4-5,13,15-19H2;(H,3,4)(H,5,6)
• InChIKey: ABFOSGHBXORJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[2-(3-phenoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC Traditional name: 3-(1-{2-[2-(3-phenoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

Database IDs

• PubChem SID: 164273931
• PubChem CID: 44668225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9538581
• LogD (pH = 7.4): 3.7233822
• Log P: 4.7044644
• Molar Refractivity: 122.0925 cm^3
• Polarizability: 48.10466 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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