N-(2H-1,3-benzodioxol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 383942
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-14-20-8-11-22(14)10-7-16-4-2-3-9-23(16)19(24)21-15-5-6-17-18(12-15)26-13-25-17/h5-6,8,11-12,16H,2-4,7,9-10,13H2,1H3,(H,21,24)
• InChIKey: AENYDAAEBBSFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93521094
• LogD (pH = 7.4): 1.7031362
• Log P: 1.9480808
• Molar Refractivity: 98.2168 cm^3
• Polarizability: 37.322056 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.52
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4