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

• ChemBase ID: 667056
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c12c(CN3CC(CNC(=O)c4c(c(OC)ccc4)OC)CCC3)cccc1non2
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H26N4O4/c1-28-19-10-4-8-17(21(19)29-2)22(27)23-12-15-6-5-11-26(13-15)14-16-7-3-9-18-20(16)25-30-24-18/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,23,27)
• InChIKey: DPHYSPONRSCZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.63558906
• LogD (pH = 7.4): 1.0900607
• Log P: 2.335679
• Molar Refractivity: 113.8192 cm^3
• Polarizability: 44.125698 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.75
• LOG S: -3.3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5