1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 62745
• Molecular Formular: C14H20BrN3O
• Molecular Mass: 326.2321
• Monoisotopic Mass: 325.07897428
• SMILES: C(=O)(N1CCC(c2ncc(nc2)Br)CC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1ncc(nc1)Br
• InChI: InChI=1S/C14H20BrN3O/c1-14(2,3)13(19)18-6-4-10(5-7-18)11-8-17-12(15)9-16-11/h8-10H,4-7H2,1-3H3
• InChIKey: CUNFEBINVZMKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 1-[4-(5-Bromo-pyrazin-2-yl)-piperidin-1-yl]-2,2-dimethyl-propan-1-one

Database IDs

• MDL Number: MFCD19691586
• PubChem SID: 162028484
• PubChem CID: 66509902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1565986
• LogD (pH = 7.4): 2.1566024
• Log P: 2.1566024
• Molar Refractivity: 78.5006 cm^3
• Polarizability: 30.287624 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false