N-[1-ethyl-2-(2-fluorophenyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 673638
• Molecular Formular: C27H27FN6O2
• Molecular Mass: 486.5406832
• Monoisotopic Mass: 486.21795235
• SMILES: c1(n(c2c(C(=O)N3CCN(c4ncccc4)CC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCN(CC1)c1ccccn1)c1ccccc1F
• InChI: InChI=1S/C27H27FN6O2/c1-3-34-25-21(27(36)33-14-12-32(13-15-33)24-10-6-7-11-29-24)16-19(30-18(2)35)17-23(25)31-26(34)20-8-4-5-9-22(20)28/h4-11,16-17H,3,12-15H2,1-2H3,(H,30,35)
• InChIKey: VIRKLTQJVZDCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(2-fluorophenyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-ethyl-2-(2-fluorophenyl)-7-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-(1-ethyl-2-(2-fluorophenyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7823234
• LogD (pH = 7.4): 3.6161394
• Log P: 3.6581879
• Molar Refractivity: 148.3718 cm^3
• Polarizability: 52.35989 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -7.17
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4