1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 825016
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCOC)CCC1)CC1OCCC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C22H29N3O5/c1-29-12-9-23-20(26)15-5-3-10-24(13-15)18-8-2-7-17-19(18)22(28)25(21(17)27)14-16-6-4-11-30-16/h2,7-8,15-16H,3-6,9-14H2,1H3,(H,23,26)
• InChIKey: RGEOHTLLHVSPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112854
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0424693
• LogD (pH = 7.4): 1.0425075
• Log P: 1.042508
• Molar Refractivity: 112.8851 cm^3
• Polarizability: 42.25736 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -4.41
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6