methyl 2-(3,4-dichlorophenyl)-2-(piperidin-2-yl)acetate

• ChemBase ID: 125350
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: N1CCCCC1C(C(=O)OC)c1cc(Cl)c(cc1)Cl
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)Cl)Cl)C1CCCCN1
• InChI: InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3
• InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,4-dichlorophenyl)-2-(piperidin-2-yl)acetate
• IUPAC Traditional name: 3,4-dichloromethylphenidate
• Synonyms: 3,4-Dichloromethylphenidate

Database IDs

• CAS Number: 1400742-68-8
• PubChem SID: 162219700
• PubChem CID: 44296390; 44418862
• Chemspider ID: 23104857
• Wikipedia Title: 3,4-Dichloromethylphenidate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41199696
• LogD (pH = 7.4): 1.8626058
• Log P: 3.4630244
• Molar Refractivity: 76.3378 cm^3
• Polarizability: 30.414618 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Unscheduled