1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 470406
• Molecular Formular: C31H27FN4O3S
• Molecular Mass: 554.6344832
• Monoisotopic Mass: 554.17878996
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(cs2)c2ccccc2)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C31H27FN4O3S/c32-23-11-4-7-20(15-23)17-36-30(38)24-12-5-13-26(28(24)31(36)39)35-14-6-10-22(18-35)29(37)33-16-27-34-25(19-40-27)21-8-2-1-3-9-21/h1-5,7-9,11-13,15,19,22H,6,10,14,16-18H2,(H,33,37)
• InChIKey: YBAZUVWREICTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 5.0275774
• Molar Refractivity: 152.3281 cm^3
• Polarizability: 58.04894 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 13.279684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0275207
• LogD (pH = 7.4): 5.0275764

供应商提供(Chembridge)

• Log P: 5.93
• LOG S: -8.3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1