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

• ChemBase ID: 451512
• Molecular Formular: C26H27N3O4S
• Molecular Mass: 477.57528
• Monoisotopic Mass: 477.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCOC)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H27N3O4S/c1-33-13-11-27-24(30)18-7-5-12-28(15-18)21-9-4-8-20-23(21)26(32)29(25(20)31)16-19-14-17-6-2-3-10-22(17)34-19/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,27,30)
• InChIKey: BPBSNPOMOJLFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.356818
• LogD (pH = 7.4): 3.3568559
• Log P: 3.3568563
• Molar Refractivity: 132.3672 cm^3
• Polarizability: 50.619465 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -6.42
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6