1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 826171
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N3O3/c21-17(12-3-4-14-15(10-12)23-9-8-22-14)20-7-1-2-13(11-20)16-18-5-6-19-16/h3-6,10,13H,1-2,7-9,11H2,(H,18,19)
• InChIKey: GMGAFEOGHGLLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45855573
• LogD (pH = 7.4): 1.1718489
• Log P: 1.214575
• Molar Refractivity: 84.9249 cm^3
• Polarizability: 32.37973 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.6
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2