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

• ChemBase ID: 62172
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C1(C(=O)O)(CN(C(=O)C)CCC1)CCCc1nccnc1
• Canonical SMILES: CC(=O)N1CCCC(C1)(CCCc1cnccn1)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-12(19)18-9-3-6-15(11-18,14(20)21)5-2-4-13-10-16-7-8-17-13/h7-8,10H,2-6,9,11H2,1H3,(H,20,21)
• InChIKey: OZAZBLOKALVIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381714
• PubChem SID: 162027911
• PubChem CID: 66510038

CALCULATED PROPERTIES

• Acid pKa: 3.9478834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4533402
• LogD (pH = 7.4): -3.0810845
• Log P: 0.10817729
• Molar Refractivity: 76.1486 cm^3
• Polarizability: 29.754183 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false