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

• ChemBase ID: 688870
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-4-2-5-14-10-16(27-18(13)14)20(26)24-8-3-6-15(11-24)19-22-7-9-23(19)12-17(21)25/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H2,21,25)
• InChIKey: TZIRKSXPUNJDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5592248
• LogD (pH = 7.4): 1.1640788
• Log P: 1.1887052
• Molar Refractivity: 100.5308 cm^3
• Polarizability: 39.092487 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: -0.14
• LOG S: -3.06
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4