4-[1-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine

• ChemBase ID: 551672
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(c(ncc1)C1CCN(CC1)CCOC)c1cc2c(OCO2)cc1
• Canonical SMILES: COCCN1CCC(CC1)c1nccn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-22-11-10-20-7-4-14(5-8-20)18-19-6-9-21(18)15-2-3-16-17(12-15)24-13-23-16/h2-3,6,9,12,14H,4-5,7-8,10-11,13H2,1H3
• InChIKey: YKMRXRJJUZASFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine
• IUPAC Traditional name: 4-[1-(2H-1,3-benzodioxol-5-yl)imidazol-2-yl]-1-(2-methoxyethyl)piperidine
• Synonyms: 4-[1-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5939128
• LogD (pH = 7.4): 0.5746323
• Log P: 1.9223589
• Molar Refractivity: 100.9838 cm^3
• Polarizability: 36.01926 Å^3
• Polar Surface Area: 48.75 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: 2.43
• LOG S: -2.67
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5