1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(1-methoxypropan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 823339
• Molecular Formular: C26H37N3O4
• Molecular Mass: 455.58968
• Monoisotopic Mass: 455.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(COC)C)CCC1)C1CCCCCCC1
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)C
• InChI: InChI=1S/C26H37N3O4/c1-18(17-33-2)27-24(30)19-10-9-15-28(16-19)22-14-8-13-21-23(22)26(32)29(25(21)31)20-11-6-4-3-5-7-12-20/h8,13-14,18-20H,3-7,9-12,15-17H2,1-2H3,(H,27,30)
• InChIKey: NVWPYWOPPCRDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(1-methoxypropan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-(1-methoxypropan-2-yl)piperidine-3-carboxamide
• Synonyms: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-methoxy-1-methylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7288632
• LogD (pH = 7.4): 3.7289014
• Log P: 3.7289019
• Molar Refractivity: 129.2654 cm^3
• Polarizability: 48.87647 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.32
• LOG S: -5.82
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5