2-{2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 331049
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O4/c26-16-23(13-17-7-2-1-3-8-17)11-6-12-24(15-23)20(27)14-25-21(28)18-9-4-5-10-19(18)22(25)29/h1-5,7-10,26H,6,11-16H2
• InChIKey: VQONDHNKBNVXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• Synonyms: 2-{2-[3-benzyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9264332
• LogD (pH = 7.4): 1.9264332
• Log P: 1.9264332
• Molar Refractivity: 109.3941 cm^3
• Polarizability: 41.406864 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.88
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5