ethyl 4-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]piperidine-1-carboxylate

• ChemBase ID: 604148
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(=O)NC(CC(=O)NC2CCN(C(=O)OCC)CC2)c2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O4/c1-2-25-18(24)21-9-7-12(8-10-21)19-16(22)11-15-13-5-3-4-6-14(13)17(23)20-15/h3-6,12,15H,2,7-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: XXGCXRHILZYAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamido]piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22008547
• LogD (pH = 7.4): 0.22008553
• Log P: 0.2200856
• Molar Refractivity: 91.8553 cm^3
• Polarizability: 35.12059 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.77
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5