ethyl 4-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate

• ChemBase ID: 405767
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC1CCN(CC1)C(=O)OCC)c1ccccc1C
• InChI: InChI=1S/C25H35N3O6/c1-4-34-24(32)27-13-10-19(11-14-27)26-21(29)16-25(20-9-6-5-8-18(20)2)17-22(30)28(23(25)31)12-7-15-33-3/h5-6,8-9,19H,4,7,10-17H2,1-3H3,(H,26,29)
• InChIKey: UWUZCQZOFTYUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76027447
• LogD (pH = 7.4): 0.7602746
• Log P: 0.7602746
• Molar Refractivity: 126.3785 cm^3
• Polarizability: 48.92611 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.96
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 7