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

• ChemBase ID: 411077
• Molecular Formular: C31H31N3O6
• Molecular Mass: 541.59434
• Monoisotopic Mass: 541.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2ccc(cc2)OC)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O6/c1-38-23-10-7-20(8-11-23)13-14-32-29(35)22-4-3-15-33(18-22)25-6-2-5-24-28(25)31(37)34(30(24)36)17-21-9-12-26-27(16-21)40-19-39-26/h2,5-12,16,22H,3-4,13-15,17-19H2,1H3,(H,32,35)
• InChIKey: OXQOMHKGQYBGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232166
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8740258
• LogD (pH = 7.4): 3.8740637
• Log P: 3.8740642
• Molar Refractivity: 149.7972 cm^3
• Polarizability: 56.514038 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.01
• LOG S: -6.53
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 7