4-chloro-1-methyl(2,2,6,6-2H4)piperidine hydrochloride

• ChemBase ID: 164316
• Molecular Formular: C6H13Cl2N
• Molecular Mass: 170.08012
• Monoisotopic Mass: 169.04250478
• SMILES: N1(CCC(CC1)Cl)C.Cl
• Canonical SMILES: CN1CCC(CC1)Cl.Cl
• InChI: InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
• InChIKey: QDOJNWFOCOWAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl(2,2,6,6-^2H₄)piperidine hydrochloride
• IUPAC Traditional name: 4-chloro-1-methyl(2,2,6,6-^2H₄)piperidine hydrochloride
• Synonyms: 4-Chloro-N-methylpiperidine-d4 Hydrochloride; 1-Methyl-4-chloropiperidine-d4 Hydrochloride; N-Methyl-4-chloropiperidine-d4 Hydrochloride; 4-Chloro-1-methylpiperidine-d4 Hydrochloride

Database IDs

• PubChem SID: 162258451
• PubChem CID: 71314740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0713289
• LogD (pH = 7.4): -0.33435145
• Log P: 0.8628209
• Molar Refractivity: 36.7634 cm^3
• Polarizability: 14.397274 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369142

A labelled piperidine derivative as pharmaceutical agent.

REFERENCES

• Kikugawa, K., et al.: Chem. Pharma. Bull., 25, 2624 (1977)