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

• ChemBase ID: 605567
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H21N3O2/c25-21(15-7-8-19-14(12-15)9-11-26-19)24-10-3-4-16(13-24)20-22-17-5-1-2-6-18(17)23-20/h1-2,5-8,12,16H,3-4,9-11,13H2,(H,22,23)
• InChIKey: ZTJOUQKPOBNTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7898097
• LogD (pH = 7.4): 2.985141
• Log P: 2.988388
• Molar Refractivity: 99.696 cm^3
• Polarizability: 39.103676 Å^3
• Polar Surface Area: 58.22 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: 2.8
• LOG S: -4.12
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2