3-[1-(2-phenoxyethyl)piperidin-2-yl]pyridine; oxalic acid

• ChemBase ID: 217643
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: c1ccc(cc1)OCCN1CCCCC1c1cccnc1.OC(=O)C(=O)O
• InChI: InChI=1S/C18H22N2O.C2H2O4/c1-2-8-17(9-3-1)21-14-13-20-12-5-4-10-18(20)16-7-6-11-19-15-16;3-1(4)2(5)6/h1-3,6-9,11,15,18H,4-5,10,12-14H2;(H,3,4)(H,5,6)
• InChIKey: TYOWSMUAKLCYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-phenoxyethyl)piperidin-2-yl]pyridine; oxalic acid
• IUPAC Traditional name: 3-[1-(2-phenoxyethyl)piperidin-2-yl]pyridine; oxalic acid

Database IDs

• PubChem SID: 164273553
• PubChem CID: 44667777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36042836
• LogD (pH = 7.4): 2.1086936
• Log P: 3.251153
• Molar Refractivity: 84.8082 cm^3
• Polarizability: 33.41512 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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