2-(5-chloro-2-ethoxyphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 333946
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(N1CCN(CC1)c1cnccn1)C(=O)O)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-2-26-15-4-3-13(19)11-14(15)17(18(24)25)23-9-7-22(8-10-23)16-12-20-5-6-21-16/h3-6,11-12,17H,2,7-10H2,1H3,(H,24,25)
• InChIKey: OASCPCASQOBDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (5-chloro-2-ethoxyphenyl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: (5-chloro-2-ethoxyphenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6466234
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2345666
• LogD (pH = 7.4): -1.0413781
• Log P: 0.6539584
• Molar Refractivity: 98.9955 cm^3
• Polarizability: 37.894505 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -6.59
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6