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

• ChemBase ID: 217921
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCOc1c(OC)cccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccccc1OCCOCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O3.C2H2O4/c1-24-20-9-2-3-10-21(20)26-16-15-25-14-13-23-12-5-4-8-19(23)18-7-6-11-22-17-18;3-1(4)2(5)6/h2-3,6-7,9-11,17,19H,4-5,8,12-16H2,1H3;(H,3,4)(H,5,6)
• InChIKey: JUWGPGCTHOYIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273831
• PubChem CID: 44668223

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29589972
• LogD (pH = 7.4): 2.0654237
• Log P: 3.0465062
• Molar Refractivity: 102.3149 cm^3
• Polarizability: 40.281216 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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