2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 624786
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c2oc(cc2ccc1)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-10-14-4-2-6-16(18(14)27-13)20(26)24-8-3-5-15(11-24)19-22-7-9-23(19)12-17(21)25/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3,(H2,21,25)
• InChIKey: HNTATOKOCPRDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32536346
• LogD (pH = 7.4): 0.9302176
• Log P: 0.95484406
• Molar Refractivity: 100.7618 cm^3
• Polarizability: 39.086983 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: 0.23
• LOG S: -3.38
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4