N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 515145
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c12c(CN3CC(CNC(=O)COc4c(OC)cccc4)CCC3)cccc1non2
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H26N4O4/c1-28-19-9-2-3-10-20(19)29-15-21(27)23-12-16-6-5-11-26(13-16)14-17-7-4-8-18-22(17)25-30-24-18/h2-4,7-10,16H,5-6,11-15H2,1H3,(H,23,27)
• InChIKey: CRVJAVGYCFLXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8495691
• LogD (pH = 7.4): 0.8637424
• Log P: 2.1560795
• Molar Refractivity: 112.6476 cm^3
• Polarizability: 44.340576 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.64
• LOG S: -2.36
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7