N-cyclohexyl-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: 555692
• Molecular Formular: C30H35N3O5
• Molecular Mass: 517.616
• Monoisotopic Mass: 517.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H35N3O5/c1-31(21-10-3-2-4-11-21)28(34)20-9-8-16-32(17-20)24-13-7-12-23-27(24)30(36)33(29(23)35)18-22-19-37-25-14-5-6-15-26(25)38-22/h5-7,12-15,20-22H,2-4,8-11,16-19H2,1H3
• InChIKey: HMVRHWDARQNWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-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-cyclohexyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• Synonyms: N-cyclohexyl-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): 4.068422
• LogD (pH = 7.4): 4.068461
• Log P: 4.0684614
• Molar Refractivity: 144.2144 cm^3
• Polarizability: 54.72614 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.84
• LOG S: -6.08
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5