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

• ChemBase ID: 731402
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cc3c(occ3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O2/c26-22(17-7-8-20-16(13-17)9-11-27-20)25-10-3-4-15(14-25)12-21-23-18-5-1-2-6-19(18)24-21/h1-2,5-9,11,13,15H,3-4,10,12,14H2,(H,23,24)
• InChIKey: NQHWQAMYWORWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1408272
• LogD (pH = 7.4): 3.3719084
• Log P: 3.375942
• Molar Refractivity: 103.4164 cm^3
• Polarizability: 41.80384 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -5.44
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3