pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate

• ChemBase ID: 96830
• Molecular Formular: C17H14F5N3O2
• Molecular Mass: 387.303976
• Monoisotopic Mass: 387.1006178
• SMILES: n1c(cncc1C)N1CCCC(C1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(C1CCCN(C1)c1cncc(n1)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H14F5N3O2/c1-8-5-23-6-10(24-8)25-4-2-3-9(7-25)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h5-6,9H,2-4,7H2,1H3
• InChIKey: CDEUDOARBGUKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate
• Synonyms: Pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate 97%

Database IDs

• CAS Number: 941716-83-2
• MDL Number: MFCD09879919
• PubChem SID: 162083476
• PubChem CID: 24229602

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1176767
• LogD (pH = 7.4): 3.118147
• Log P: 3.1181529
• Molar Refractivity: 84.9344 cm^3
• Polarizability: 31.017311 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-78.5°C

Safety Information

• Storage Warning: Harmful