pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 97376
• Molecular Formular: C17H14F5N3O2
• Molecular Mass: 387.303976
• Monoisotopic Mass: 387.1006178
• SMILES: Fc1c(c(c(c(c1OC(=O)C1CCN(c2cncc(n2)C)CC1)F)F)F)F
• Canonical SMILES: O=C(C1CCN(CC1)c1cncc(n1)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H14F5N3O2/c1-8-6-23-7-10(24-8)25-4-2-9(3-5-25)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h6-7,9H,2-5H2,1H3
• InChIKey: XMSPFNWTQCINJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• Synonyms: pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate; Pentafluorophenyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate 97%

Database IDs

• CAS Number: 898289-56-0
• MDL Number: MFCD09025900
• PubChem SID: 162083986
• PubChem CID: 18525902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9615886
• LogD (pH = 7.4): 2.9622371
• Log P: 2.9622455
• Molar Refractivity: 85.0884 cm^3
• Polarizability: 31.017805 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%