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

• ChemBase ID: 16909
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C2CCN(CC2)C)CCC(CC1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H22N2O2/c1-13-6-4-11(5-7-13)14-8-2-10(3-9-14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: MVVCBMNRXWHOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 349534-98-1
• MDL Number: MFCD03371497
• PubChem SID: 160980216
• PubChem CID: 2761156

CALCULATED PROPERTIES

• Acid pKa: 4.0183372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.089225
• LogD (pH = 7.4): -2.6285691
• Log P: -2.4608936
• Molar Refractivity: 63.8211 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