1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide

• ChemBase ID: 509806
• Molecular Formular: C24H26ClN3O4
• Molecular Mass: 455.93394
• Monoisotopic Mass: 455.16118401
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCCOC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COCCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-32-13-5-11-26-22(29)16-6-4-12-27(15-16)20-10-3-9-19-21(20)24(31)28(23(19)30)18-8-2-7-17(25)14-18/h2-3,7-10,14,16H,4-6,11-13,15H2,1H3,(H,26,29)
• InChIKey: XBXMHMJQNOYCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-chlorophenyl)-1,3-dioxoisoindol-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-methoxypropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.050888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9458654
• LogD (pH = 7.4): 2.9458816
• Log P: 2.9458818
• Molar Refractivity: 124.0782 cm^3
• Polarizability: 46.723907 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -5.85