2-{2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 439168
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-6-16-14(2)19(28-17(16)10-13)21(27)25-8-3-4-15(11-25)20-23-7-9-24(20)12-18(22)26/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H2,22,26)
• InChIKey: KEPAHFJNBONXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0726461
• LogD (pH = 7.4): 1.6775002
• Log P: 1.7021266
• Molar Refractivity: 105.572 cm^3
• Polarizability: 40.852703 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.56
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4