N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 726046
• Molecular Formular: C20H21F2N3O2
• Molecular Mass: 373.3964464
• Monoisotopic Mass: 373.16018337
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C(N2CCOCC2)c2cnccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H21F2N3O2/c21-15-3-4-17(22)16(12-15)20(5-6-20)24-19(26)18(14-2-1-7-23-13-14)25-8-10-27-11-9-25/h1-4,7,12-13,18H,5-6,8-11H2,(H,24,26)
• InChIKey: VNSQLHSLHWMHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9012003
• LogD (pH = 7.4): 1.9831846
• Log P: 1.984353
• Molar Refractivity: 96.2133 cm^3
• Polarizability: 36.938267 Å^3
• Polar Surface Area: 54.46 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: 1.45
• LOG S: -1.86
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5