1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 15732
• Molecular Formular: C12H24Cl2N2O2
• Molecular Mass: 299.23716
• Monoisotopic Mass: 298.12148338
• SMILES: C1(N2CC(CCC2)C(=O)O)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C12H22N2O2.2ClH/c1-13-7-4-11(5-8-13)14-6-2-3-10(9-14)12(15)16;;/h10-11H,2-9H2,1H3,(H,15,16);2*1H
• InChIKey: OZGFMSAQFFQYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride
• Synonyms: 1'-Methyl-1,4'-bipiperidine-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD06800992
• PubChem SID: 160979039
• PubChem CID: 45075044

CALCULATED PROPERTIES

• Acid pKa: 3.8245502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9201088
• LogD (pH = 7.4): -2.4692843
• Log P: -2.299627
• Molar Refractivity: 63.6671 cm^3
• Polarizability: 24.941086 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false