4-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase ID: 758306
• Molecular Formular: C22H25ClN4O4
• Molecular Mass: 444.9113
• Monoisotopic Mass: 444.15643298
• SMILES: c12c(CN3CCC(Oc4c(cc(C(=O)NCCOC)cc4)Cl)CC3)cccc1non2
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H25ClN4O4/c1-29-12-9-24-22(28)15-5-6-20(18(23)13-15)30-17-7-10-27(11-8-17)14-16-3-2-4-19-21(16)26-31-25-19/h2-6,13,17H,7-12,14H2,1H3,(H,24,28)
• InChIKey: CWIYCDFQNJGEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.069286354
• LogD (pH = 7.4): 1.7047027
• Log P: 2.5482621
• Molar Refractivity: 118.4851 cm^3
• Polarizability: 46.046547 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: 3.21
• LOG S: -4.27
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7