1-[3-(3-chloropyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 62605
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: N1(C(=O)C(C)(C)C)CC(c2c(nccn2)Cl)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)c1nccnc1Cl
• InChI: InChI=1S/C14H20ClN3O/c1-14(2,3)13(19)18-8-4-5-10(9-18)11-12(15)17-7-6-16-11/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: PTXGFTGZWARKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-chloropyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[3-(3-chloropyrazin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 1-[3-(3-Chloro-pyrazin-2-yl)-piperidin-1-yl]-2,2-dimethyl-propan-1-one

Database IDs

• MDL Number: MFCD19691593
• PubChem SID: 162028344
• PubChem CID: 66509940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1624534
• LogD (pH = 7.4): 2.162457
• Log P: 2.162457
• Molar Refractivity: 75.7477 cm^3
• Polarizability: 29.396027 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