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

• ChemBase ID: 695583
• Molecular Formular: C28H37N5O4
• Molecular Mass: 507.62448
• Monoisotopic Mass: 507.28455469
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCn2nc(cc2C)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C28H37N5O4/c1-18-15-19(2)32(30-18)13-11-29-25(34)20-7-6-12-31(17-20)23-9-5-8-22-24(23)27(36)33(26(22)35)21-10-14-37-28(3,4)16-21/h5,8-9,15,20-21H,6-7,10-14,16-17H2,1-4H3,(H,29,34)
• InChIKey: YCIKCFYQWGAAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076471
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8867266
• LogD (pH = 7.4): 1.8897066
• Log P: 1.8897448
• Molar Refractivity: 153.853 cm^3
• Polarizability: 53.29808 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -7.62
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6