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

• ChemBase ID: 546888
• Molecular Formular: C27H25N3O5S
• Molecular Mass: 503.5695
• Monoisotopic Mass: 503.15149192
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2sccc2)C)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25N3O5S/c1-28(15-19-6-4-12-36-19)25(31)17-5-3-11-29(14-17)21-8-2-7-20-24(21)27(33)30(26(20)32)18-9-10-22-23(13-18)35-16-34-22/h2,4,6-10,12-13,17H,3,5,11,14-16H2,1H3
• InChIKey: HEJSROQZUWHPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8131006
• LogD (pH = 7.4): 3.8131168
• Log P: 3.813117
• Molar Refractivity: 135.5306 cm^3
• Polarizability: 51.201267 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: 3.96
• LOG S: -4.61
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5