2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 334594
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27N3O4/c32-28(17-20-10-11-25-26(16-20)35-19-34-25)30-14-12-21(13-15-30)31-24-9-5-4-8-23(24)29-27(31)18-33-22-6-2-1-3-7-22/h1-11,16,21H,12-15,17-19H2
• InChIKey: GQGIDKDQBHXIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-(phenoxymethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7888873
• LogD (pH = 7.4): 3.8338156
• Log P: 3.834422
• Molar Refractivity: 130.4791 cm^3
• Polarizability: 52.18189 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.25
• LOG S: -5.45
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6