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

• ChemBase ID: 63062
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C1(C(=O)O)(CN(CCC1)C)CCCc1nccnc1
• Canonical SMILES: CN1CCCC(C1)(CCCc1cnccn1)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-17-9-3-6-14(11-17,13(18)19)5-2-4-12-10-15-7-8-16-12/h7-8,10H,2-6,9,11H2,1H3,(H,18,19)
• InChIKey: HFPDPAFXWVUZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381615
• PubChem SID: 162028801
• PubChem CID: 66509248

CALCULATED PROPERTIES

• Acid pKa: 3.161914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8510271
• LogD (pH = 7.4): -1.8508662
• Log P: -1.8499359
• Molar Refractivity: 71.8774 cm^3
• Polarizability: 28.192287 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false