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

• ChemBase ID: 707823
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(C)C)C)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C26H29N3O5/c1-16(2)27(3)24(30)18-9-11-28(12-10-18)20-6-4-5-19-23(20)26(32)29(25(19)31)14-17-7-8-21-22(13-17)34-15-33-21/h4-8,13,16,18H,9-12,14-15H2,1-3H3
• InChIKey: KXGQHGALJYXNML-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-methyl-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-isopropyl-N-methylpiperidine-4-carboxamide
• Synonyms: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-isopropyl-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8596315
• LogD (pH = 7.4): 2.8597512
• Log P: 2.8597527
• Molar Refractivity: 128.1845 cm^3
• Polarizability: 48.094772 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -3.98
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4