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

• ChemBase ID: 359117
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c1-22-11-9-21-19(22)8-6-16-4-2-3-10-23(16)20(24)15-5-7-17-18(14-15)26-13-12-25-17/h5,7,9,11,14,16H,2-4,6,8,10,12-13H2,1H3
• InChIKey: ZSTXUIQDKHCOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3895713
• LogD (pH = 7.4): 2.0844913
• Log P: 2.1230235
• Molar Refractivity: 98.9449 cm^3
• Polarizability: 37.809875 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.73
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4