2-[(3-chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine

• ChemBase ID: 126733
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: C1CNCCN1c1nc(cnc1)OCc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)COc1cncc(n1)N1CCNCC1
• InChI: InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
• InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-[(3-chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine
• Synonyms: CP-809,101

Database IDs

• CAS Number: 479683-64-2
• PubChem SID: 162221061
• PubChem CID: 9901086
• Wikipedia Title: CP-809,101

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46373162
• LogD (pH = 7.4): 1.1283561
• Log P: 2.469778
• Molar Refractivity: 83.4358 cm^3
• Polarizability: 31.824081 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true