2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 616579
• Molecular Formular: C14H15ClF3N3O3
• Molecular Mass: 365.7354096
• Monoisotopic Mass: 365.0754037
• SMILES: N1(C(=O)c2ncc(cc2)Cl)C(CC(=O)NCC(F)(F)F)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(cn1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C14H15ClF3N3O3/c15-9-1-2-11(19-6-9)13(23)21-3-4-24-7-10(21)5-12(22)20-8-14(16,17)18/h1-2,6,10H,3-5,7-8H2,(H,20,22)
• InChIKey: QEIJFKHVMMPRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-{4-[(5-chloro-2-pyridinyl)carbonyl]-3-morpholinyl}-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.959729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9714195
• LogD (pH = 7.4): 0.961109
• Log P: 0.97155315
• Molar Refractivity: 78.9034 cm^3
• Polarizability: 29.721859 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4