N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase ID: 319013
• Molecular Formular: C32H35N3O5
• Molecular Mass: 541.6374
• Monoisotopic Mass: 541.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCO)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1OC)Cc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-40-28-15-6-5-11-24(28)16-18-35-31(38)26-13-7-14-27(29(26)32(35)39)33-17-8-12-25(22-33)30(37)34(19-20-36)21-23-9-3-2-4-10-23/h2-7,9-11,13-15,25,36H,8,12,16-22H2,1H3
• InChIKey: HGRRZAOGFAHREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• Synonyms: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7843657
• LogD (pH = 7.4): 3.7844043
• Log P: 3.7844048
• Molar Refractivity: 155.2193 cm^3
• Polarizability: 58.3317 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.53
• LOG S: -6.62
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 9