2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 476729
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H26N4O2/c1-3-15-4-5-19-18(10-15)17(13-27-19)12-21(26)25-8-6-16(7-9-25)11-20-23-22-14-24(20)2/h4-5,10,13-14,16H,3,6-9,11-12H2,1-2H3
• InChIKey: IDIHQUDGJVKFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.093698
• LogD (pH = 7.4): 2.094628
• Log P: 2.0946398
• Molar Refractivity: 106.3442 cm^3
• Polarizability: 40.728645 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -4.98
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5