2-[4-(2-cyanobenzoyl)morpholin-3-yl]-N-[3-(pyridin-2-yl)propyl]acetamide

• ChemBase ID: 707155
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: C(=O)(N1C(CC(=O)NCCCc2ncccc2)COCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCOCC1CC(=O)NCCCc1ccccn1
• InChI: InChI=1S/C22H24N4O3/c23-15-17-6-1-2-9-20(17)22(28)26-12-13-29-16-19(26)14-21(27)25-11-5-8-18-7-3-4-10-24-18/h1-4,6-7,9-10,19H,5,8,11-14,16H2,(H,25,27)
• InChIKey: CTHKNXSFFFYTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-cyanobenzoyl)morpholin-3-yl]-N-[3-(pyridin-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-[4-(2-cyanobenzoyl)morpholin-3-yl]-N-[3-(pyridin-2-yl)propyl]acetamide
• Synonyms: 2-[4-(2-cyanobenzoyl)-3-morpholinyl]-N-[3-(2-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1668983
• LogD (pH = 7.4): 1.2136446
• Log P: 1.214277
• Molar Refractivity: 108.2869 cm^3
• Polarizability: 41.446304 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -1.62
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 7