3-methyl-1-[2-(piperidin-4-yl)ethyl]piperidine dihydrochloride

• ChemBase ID: 48130
• Molecular Formular: C13H28Cl2N2
• Molecular Mass: 283.28082
• Monoisotopic Mass: 282.16295427
• SMILES: N1(CC(CCC1)C)CCC1CCNCC1.Cl.Cl
• Canonical SMILES: CC1CCCN(C1)CCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H26N2.2ClH/c1-12-3-2-9-15(11-12)10-6-13-4-7-14-8-5-13;;/h12-14H,2-11H2,1H3;2*1H
• InChIKey: PGYDGFASJRQEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(piperidin-4-yl)ethyl]piperidine dihydrochloride
• IUPAC Traditional name: 3-methyl-1-[2-(piperidin-4-yl)ethyl]piperidine dihydrochloride
• Synonyms: 3-Methyl-1-[2-(4-piperidinyl)ethyl]piperidine dihydrochloride

Database IDs

• MDL Number: MFCD13561670
• PubChem SID: 162052893
• PubChem CID: 56831695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.837121
• LogD (pH = 7.4): -3.7355604
• Log P: 1.8764822
• Molar Refractivity: 66.2541 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false