2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile

• ChemBase ID: 165130
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1c(c(ccc1)C#N)N1CC(CCC1)OCOC
• Canonical SMILES: COCOC1CCCN(C1)c1ccccc1C#N
• InChI: InChI=1S/C14H18N2O2/c1-17-11-18-13-6-4-8-16(10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,13H,4,6,8,10-11H2,1H3
• InChIKey: MDNALMVRBCICGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile
• Synonyms: 1-[2-(Cyano)phenyl]-3-hydroxy-3-O-methoxymethyl-piperidine; 2-[3-(Methoxymethoxy)piperidinyl]benzonitrile; rac-1-[2-(Cyano)phenyl]-3-O-methoxymethyl-3-piperidinol

Database IDs

• PubChem SID: 162259263
• PubChem CID: 71315050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4190962
• LogD (pH = 7.4): 2.4191003
• Log P: 2.4191003
• Molar Refractivity: 70.3159 cm^3
• Polarizability: 26.845388 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - C982140

Intermediate in the preparation of Repaglinide metabolites.