2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 864891
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C2CN(C(=O)Cc3cc4c(OCO4)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N4O3/c1-23(2)10-11-24-9-7-22-21(24)17-4-3-8-25(14-17)20(26)13-16-5-6-18-19(12-16)28-15-27-18/h5-7,9,12,17H,3-4,8,10-11,13-15H2,1-2H3
• InChIKey: UVTQIFSDDJFKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• Synonyms: (2-{2-[1-(1,3-benzodioxol-5-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9376215
• LogD (pH = 7.4): 0.01785268
• Log P: 1.547162
• Molar Refractivity: 106.7016 cm^3
• Polarizability: 41.38639 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.41
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6