2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(2-acetamidophenyl)acetamide

• ChemBase ID: 784153
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(CC(=O)Nc2c(NC(=O)C)cccc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccccc1NC(=O)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-15(28)23-17-8-2-3-9-18(17)24-21(29)14-27-12-6-7-16(13-27)22-25-19-10-4-5-11-20(19)26-22/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: XCNWBWQOVBPWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(2-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(2-acetamidophenyl)acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33445415
• LogD (pH = 7.4): 1.9837162
• Log P: 2.1750977
• Molar Refractivity: 114.2064 cm^3
• Polarizability: 43.926857 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.82
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5