2-[(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 337855
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N6O/c1-15-9-10-19(27(15)2)22-26-25-21(29-22)14-28-11-5-6-16(13-28)12-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-10,16H,5-6,11-14H2,1-2H3,(H,23,24)
• InChIKey: PBUIWZJNULYOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-[(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6105535
• LogD (pH = 7.4): 1.6251231
• Log P: 2.362722
• Molar Refractivity: 124.2831 cm^3
• Polarizability: 44.475082 Å^3
• Polar Surface Area: 75.77 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: 2.57
• LOG S: -3.22
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 5