2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 527124
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-11-15-3-2-4-16(18(15)27-13)20(26)23-8-5-14(6-9-23)19-22-7-10-24(19)12-17(21)25/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H2,21,25)
• InChIKey: OMJRVTYFJJRRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15534237
• LogD (pH = 7.4): 0.7728169
• Log P: 0.7989366
• Molar Refractivity: 100.9158 cm^3
• Polarizability: 39.087074 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: 0.18
• LOG S: -3.33
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4