2-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}pyrazine

• ChemBase ID: 548320
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(c(cc(c(c1)OC)OCC)Cl)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H23ClN4O2/c1-3-25-17-11-15(19)14(10-16(17)24-2)13-22-6-8-23(9-7-22)18-12-20-4-5-21-18/h4-5,10-12H,3,6-9,13H2,1-2H3
• InChIKey: CCAQRQKRCLRVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}pyrazine
• Synonyms: 2-[4-(2-chloro-4-ethoxy-5-methoxybenzyl)piperazin-1-yl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.698634
• LogD (pH = 7.4): 2.4323008
• Log P: 2.4575052
• Molar Refractivity: 99.6288 cm^3
• Polarizability: 38.02993 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.39
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6