N-(2H-1,3-benzodioxol-5-yl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 674068
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: C(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O4/c29-25(21-10-8-17-7-6-16-3-1-5-20(21)24(16)17)18-4-2-12-28(14-18)26(30)27-19-9-11-22-23(13-19)32-15-31-22/h1,3,5,8-11,13,18H,2,4,6-7,12,14-15H2,(H,27,30)
• InChIKey: QSOLYSMDCCZTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 47.23261 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.48104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.483847
• LogD (pH = 7.4): 4.4838467
• Log P: 4.483847
• Molar Refractivity: 121.9334 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -5.71