3-methyl-1-(piperidin-2-ylmethyl)piperidine dihydrochloride

• ChemBase ID: 48187
• Molecular Formular: C12H26Cl2N2
• Molecular Mass: 269.25424
• Monoisotopic Mass: 268.1473042
• SMILES: N1(CC2NCCCC2)CC(CCC1)C.Cl.Cl
• Canonical SMILES: CC1CCCN(C1)CC1CCCCN1.Cl.Cl
• InChI: InChI=1S/C12H24N2.2ClH/c1-11-5-4-8-14(9-11)10-12-6-2-3-7-13-12;;/h11-13H,2-10H2,1H3;2*1H
• InChIKey: ZSWXEYXMUVJNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(piperidin-2-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 3-methyl-1-(piperidin-2-ylmethyl)piperidine dihydrochloride
• Synonyms: 3-Methyl-1-(2-piperidinylmethyl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD13561727
• PubChem SID: 162052950
• PubChem CID: 56831747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0722477
• LogD (pH = 7.4): -0.7313174
• Log P: 1.9512382
• Molar Refractivity: 61.1383 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false