2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 782045
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cc3cc(oc3cc2)C)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-11-17-12-15(8-9-20(17)27-14)22(26)25-10-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,23,24)
• InChIKey: PWUXNVBUFJIXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2662773
• LogD (pH = 7.4): 3.4616086
• Log P: 3.4648554
• Molar Refractivity: 103.914 cm^3
• Polarizability: 41.72285 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -5.65
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2