5-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 617855
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: [n+]1(c2c(no1)cc(C(=O)NC1CN(Cc3ccc(CC(C)C)cc3)CCC1)cc2)[O-]
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C23H28N4O3/c1-16(2)12-17-5-7-18(8-6-17)14-26-11-3-4-20(15-26)24-23(28)19-9-10-22-21(13-19)25-30-27(22)29/h5-10,13,16,20H,3-4,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: AMOVUOOYIHATNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54593927
• LogD (pH = 7.4): 2.303197
• Log P: 2.8896
• Molar Refractivity: 138.5471 cm^3
• Polarizability: 45.01311 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.6
• LOG S: -4.57
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5