4-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase ID: 397181
• Molecular Formular: C22H25ClN4O4
• Molecular Mass: 444.9113
• Monoisotopic Mass: 444.15643298
• SMILES: c12c(non1)ccc(c2)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H25ClN4O4/c1-29-11-8-24-22(28)16-3-5-21(18(23)13-16)30-17-6-9-27(10-7-17)14-15-2-4-19-20(12-15)26-31-25-19/h2-5,12-13,17H,6-11,14H2,1H3,(H,24,28)
• InChIKey: UNZACZCZUPZQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 4-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide
• Synonyms: 4-{[1-(2,1,3-benzoxadiazol-5-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): 0.15599106
• LogD (pH = 7.4): 1.9097475
• Log P: 2.5482621
• Molar Refractivity: 118.4851 cm^3
• Polarizability: 46.045475 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: -4.3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7