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

• ChemBase ID: 354158
• Molecular Formular: C27H28N4O4S
• Molecular Mass: 504.60062
• Monoisotopic Mass: 504.1831264
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ncsc2)C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C27H28N4O4S/c1-29(15-20-16-36-17-28-20)25(32)19-5-4-12-30(14-19)23-7-3-6-22-24(23)27(34)31(26(22)33)13-18-8-10-21(35-2)11-9-18/h3,6-11,16-17,19H,4-5,12-15H2,1-2H3
• InChIKey: YKEJHUIAAVXBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.925928
• LogD (pH = 7.4): 2.926108
• Log P: 2.9261103
• Molar Refractivity: 138.8582 cm^3
• Polarizability: 51.83959 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -4.75
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 6