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

• ChemBase ID: 445790
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O3S/c1-2-12-27-24(30)18-8-6-13-28(15-18)21-10-5-9-20-23(21)26(32)29(25(20)31)16-19-14-17-7-3-4-11-22(17)33-19/h2-5,7,9-11,14,18H,1,6,8,12-13,15-16H2,(H,27,30)
• InChIKey: FGFXQYDPXCZPGN-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-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N-allyl-1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.135043
• LogD (pH = 7.4): 4.1350813
• Log P: 4.135082
• Molar Refractivity: 130.4864 cm^3
• Polarizability: 49.67592 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.23
• LOG S: -6.88
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6