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

• ChemBase ID: 832462
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1sccc1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)C
• InChI: InChI=1S/C24H29N3O3S/c1-3-4-12-25(2)22(28)17-8-6-13-26(15-17)20-11-5-10-19-21(20)24(30)27(23(19)29)16-18-9-7-14-31-18/h5,7,9-11,14,17H,3-4,6,8,12-13,15-16H2,1-2H3
• InChIKey: GUUUDNRFTNVWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• Synonyms: N-butyl-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): 3.8557856
• LogD (pH = 7.4): 3.8558235
• Log P: 3.855824
• Molar Refractivity: 123.8597 cm^3
• Polarizability: 46.11362 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: 5.05
• LOG S: -5.31
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5