N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase ID: 740465
• Molecular Formular: C30H29N3O5S
• Molecular Mass: 543.63336
• Monoisotopic Mass: 543.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2Oc3c(OC2)cccc3)CCC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H29N3O5S/c1-39-22-13-11-20(12-14-22)33-29(35)23-7-4-8-24(27(23)30(33)36)32-15-5-6-19(17-32)28(34)31-16-21-18-37-25-9-2-3-10-26(25)38-21/h2-4,7-14,19,21H,5-6,15-18H2,1H3,(H,31,34)
• InChIKey: IYIZTKRYKMGOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylthio)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79481
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.331674
• LogD (pH = 7.4): 4.3316903
• Log P: 4.331691
• Molar Refractivity: 150.84 cm^3
• Polarizability: 57.400093 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.22
• LOG S: -7.17
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5