2-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 589848
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc3c(occ3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-4-2-6-18-20(14)24-21(23-18)17-5-3-10-25(13-17)22(26)16-7-8-19-15(12-16)9-11-27-19/h2,4,6-9,11-12,17H,3,5,10,13H2,1H3,(H,23,24)
• InChIKey: PQGSTRQYRPZGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-benzofuran-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-[1-(1-benzofuran-5-ylcarbonyl)-3-piperidinyl]-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.436986
• LogD (pH = 7.4): 3.7719097
• Log P: 3.7787156
• Molar Refractivity: 103.8055 cm^3
• Polarizability: 41.72346 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