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

• ChemBase ID: 414474
• Molecular Formular: C27H28N4O3S
• Molecular Mass: 488.60122
• Monoisotopic Mass: 488.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C27H28N4O3S/c1-18(24-28-13-15-35-24)31-26(33)21-11-6-12-22(23(21)27(31)34)30-14-7-10-20(17-30)25(32)29(2)16-19-8-4-3-5-9-19/h3-6,8-9,11-13,15,18,20H,7,10,14,16-17H2,1-2H3
• InChIKey: WBKFWYUPOQVZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6440394
• LogD (pH = 7.4): 3.6442378
• Log P: 3.6442404
• Molar Refractivity: 136.7381 cm^3
• Polarizability: 51.143578 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.19
• LOG S: -5.46
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6