2-(1H-1,3-benzodiazol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 617761
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)13-14-27-12-9-22-21(27)16-7-10-26(11-8-16)20(28)15-19-23-17-5-3-4-6-18(17)24-19/h3-6,9,12,16H,7-8,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: KDHCWXMAIIABMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• Synonyms: (2-{2-[1-(1H-benzimidazol-2-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.626049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.230447
• LogD (pH = 7.4): -0.10198629
• Log P: 1.4318242
• Molar Refractivity: 109.4764 cm^3
• Polarizability: 43.23765 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.18
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6