1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride

• ChemBase ID: 62947
• Molecular Formular: C15H24Cl2N2O2
• Molecular Mass: 335.26926
• Monoisotopic Mass: 334.12148338
• SMILES: C1(N(C)CCCC1)(C(=O)O)CCCc1cnccc1.Cl.Cl
• Canonical SMILES: CN1CCCCC1(CCCc1cccnc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C15H22N2O2.2ClH/c1-17-11-3-2-8-15(17,14(18)19)9-4-6-13-7-5-10-16-12-13;;/h5,7,10,12H,2-4,6,8-9,11H2,1H3,(H,18,19);2*1H
• InChIKey: GMNLSAGVWRWJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride
• Synonyms: 1-Methyl-2-(3-pyridin-3-yl-propyl)-piperidine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD21606196
• PubChem SID: 162028686
• PubChem CID: 71298918

CALCULATED PROPERTIES

• Acid pKa: 1.6060718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42771277
• LogD (pH = 7.4): -0.24298668
• Log P: -0.24174841
• Molar Refractivity: 74.3374 cm^3
• Polarizability: 29.075186 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false