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

• ChemBase ID: 17448
• Molecular Formular: C12H23ClN2O2
• Molecular Mass: 262.77622
• Monoisotopic Mass: 262.14480567
• SMILES: N1(C2CCN(CC2)C)CC(CCC1)C(=O)O.Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C12H22N2O2.ClH/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);1H
• InChIKey: PGEDGFZSJWRJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1'-Methyl-[1,4']bipiperidinyl-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09997640
• PubChem SID: 160980755
• PubChem CID: 9549449

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