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

• ChemBase ID: 341796
• Molecular Formular: C26H25ClN4O3S
• Molecular Mass: 509.0197
• Monoisotopic Mass: 508.13358936
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(cs2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)NCc1scc(n1)C
• InChI: InChI=1S/C26H25ClN4O3S/c1-16-15-35-22(29-16)12-28-24(32)18-4-3-11-30(14-18)21-6-2-5-20-23(21)26(34)31(25(20)33)13-17-7-9-19(27)10-8-17/h2,5-10,15,18H,3-4,11-14H2,1H3,(H,28,32)
• InChIKey: PSHPUIXDTYTJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5870283
• LogD (pH = 7.4): 3.5872116
• Log P: 3.587215
• Molar Refractivity: 136.7438 cm^3
• Polarizability: 51.125214 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -7.13
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6