2-(1H-1,3-benzodiazol-1-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 538141
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O3/c27-22(14-26-15-23-18-5-1-2-6-19(18)26)25-9-3-4-17(13-25)24-16-7-8-20-21(12-16)29-11-10-28-20/h1-2,5-8,12,15,17,24H,3-4,9-11,13-14H2
• InChIKey: CLHQIEWOPVASSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
• Synonyms: 1-(1H-benzimidazol-1-ylacetyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4015474
• LogD (pH = 7.4): 1.8465936
• Log P: 1.854769
• Molar Refractivity: 110.0168 cm^3
• Polarizability: 43.053432 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -4.64
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4