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

• ChemBase ID: 657142
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C2CN(C(=O)Nc3cc4c(OCO4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-2-21-9-7-19-17(21)13-4-3-8-22(11-13)18(23)20-14-5-6-15-16(10-14)25-12-24-15/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,20,23)
• InChIKey: MAYQDGBHEREDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2898728
• LogD (pH = 7.4): 1.9296337
• Log P: 1.9586846
• Molar Refractivity: 93.841 cm^3
• Polarizability: 35.48258 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.26
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3