N-butyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase ID: 679825
• Molecular Formular: C25H31N3O3S
• Molecular Mass: 453.59694
• Monoisotopic Mass: 453.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)C(c1sccc1)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C)C
• InChI: InChI=1S/C25H31N3O3S/c1-4-5-13-26(3)23(29)18-9-7-14-27(16-18)20-11-6-10-19-22(20)25(31)28(24(19)30)17(2)21-12-8-15-32-21/h6,8,10-12,15,17-18H,4-5,7,9,13-14,16H2,1-3H3
• InChIKey: FYTTVGVBAPGMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• Synonyms: N-butyl-1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.272361
• LogD (pH = 7.4): 4.2723985
• Log P: 4.272399
• Molar Refractivity: 128.2785 cm^3
• Polarizability: 47.950172 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.35
• LOG S: -5.61
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5