N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase ID: 626838
• Molecular Formular: C31H37N5O5
• Molecular Mass: 559.65598
• Monoisotopic Mass: 559.27946931
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2cn(nc2C)C)C)ccc1OC
• InChI: InChI=1S/C31H37N5O5/c1-20-23(18-34(3)32-20)19-36-30(38)24-7-6-8-25(28(24)31(36)39)35-15-12-22(13-16-35)29(37)33(2)14-11-21-9-10-26(40-4)27(17-21)41-5/h6-10,17-18,22H,11-16,19H2,1-5H3
• InChIKey: CUOSFBYLCVOTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7193367
• LogD (pH = 7.4): 2.7201478
• Log P: 2.7201583
• Molar Refractivity: 169.0391 cm^3
• Polarizability: 58.74629 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.86
• LOG S: -5.98
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 7