methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate

• ChemBase ID: 528589
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C1(=O)N(CCN(C1C)Cc1oc(C(=O)OC)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C19H22N2O5/c1-13-18(22)21(14-4-6-15(24-2)7-5-14)11-10-20(13)12-16-8-9-17(26-16)19(23)25-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: FATILAYJCZUDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}furan-2-carboxylate
• Synonyms: methyl 5-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]methyl}-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.564644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7039226
• LogD (pH = 7.4): 1.9108921
• Log P: 1.9142866
• Molar Refractivity: 95.3603 cm^3
• Polarizability: 36.810318 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.7
• LOG S: -3.27
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6