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

• ChemBase ID: 845348
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2CCCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NCC1CCCCC1
• InChI: InChI=1S/C26H32N4O3S/c1-17(24-27-12-14-34-24)30-25(32)20-10-5-11-21(22(20)26(30)33)29-13-6-9-19(16-29)23(31)28-15-18-7-3-2-4-8-18/h5,10-12,14,17-19H,2-4,6-9,13,15-16H2,1H3,(H,28,31)
• InChIKey: VCVOOPBKPPLEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8101735
• LogD (pH = 7.4): 3.8103719
• Log P: 3.8103745
• Molar Refractivity: 132.9738 cm^3
• Polarizability: 50.04782 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -6.36
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6