methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate

• ChemBase ID: 786298
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CC(C)N(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O5/c1-13-11-19(16(21)8-5-9-18(23)25-3)12-17(22)20(13)14-6-4-7-15(10-14)24-2/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3
• InChIKey: RFCUIGNMSOPJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxo-1-piperazinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.275404
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6961193
• LogD (pH = 7.4): 0.69611937
• Log P: 0.69611937
• Molar Refractivity: 90.9135 cm^3
• Polarizability: 35.596508 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -2.13
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5