N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase ID: 643483
• Molecular Formular: C27H27N3O3S
• Molecular Mass: 473.58658
• Monoisotopic Mass: 473.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C27H27N3O3S/c1-28(16-19-8-3-2-4-9-19)25(31)20-10-6-14-29(17-20)23-13-5-12-22-24(23)27(33)30(26(22)32)18-21-11-7-15-34-21/h2-5,7-9,11-13,15,20H,6,10,14,16-18H2,1H3
• InChIKey: RGTJRPQGHZDMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• Synonyms: N-benzyl-1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.25636
• LogD (pH = 7.4): 4.2563977
• Log P: 4.256398
• Molar Refractivity: 134.5987 cm^3
• Polarizability: 50.16548 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.18
• LOG S: -5.96
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6