1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase ID: 387585
• Molecular Formular: C30H41N5O3
• Molecular Mass: 519.67824
• Monoisotopic Mass: 519.3209402
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2c([nH]nc2C)C)C)C)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H41N5O3/c1-19-26(20(2)32-31-19)21(3)33(4)28(36)22-15-17-34(18-16-22)25-14-10-13-24-27(25)30(38)35(29(24)37)23-11-8-6-5-7-9-12-23/h10,13-14,21-23H,5-9,11-12,15-18H2,1-4H3,(H,31,32)
• InChIKey: MEDQYNMVXRGHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.200403
• LogD (pH = 7.4): 4.203199
• Log P: 4.2032347
• Molar Refractivity: 151.3138 cm^3
• Polarizability: 56.258186 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -6.7
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5