N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase ID: 835491
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C28H33N3O5/c1-3-4-14-29(2)26(32)19-9-8-15-30(16-19)22-11-7-10-21-25(22)28(34)31(27(21)33)17-20-18-35-23-12-5-6-13-24(23)36-20/h5-7,10-13,19-20H,3-4,8-9,14-18H2,1-2H3
• InChIKey: KGIJAWCXTDWBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• Synonyms: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5930512
• LogD (pH = 7.4): 3.5930896
• Log P: 3.59309
• Molar Refractivity: 137.0738 cm^3
• Polarizability: 51.77404 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.39
• LOG S: -5.59
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5