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

• ChemBase ID: 431039
• Molecular Formular: C30H33N5O5
• Molecular Mass: 543.61352
• Monoisotopic Mass: 543.24816918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCn2nc(cc2C)C)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C30H33N5O5/c1-19-16-20(2)35(32-19)15-12-31-28(36)21-10-13-33(14-11-21)24-7-5-6-23-27(24)30(38)34(29(23)37)17-22-18-39-25-8-3-4-9-26(25)40-22/h3-9,16,21-22H,10-15,17-18H2,1-2H3,(H,31,36)
• InChIKey: GFPRKJQTQFZYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101965
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4470186
• LogD (pH = 7.4): 2.4500809
• Log P: 2.45012
• Molar Refractivity: 161.1911 cm^3
• Polarizability: 56.19735 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.6
• LOG S: -7.43
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7