1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase ID: 368602
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: C(=O)(NC(C(F)(F)F)c1cnccc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H17F3N2O2/c1-21-9-13(5-3-6-13)12(20)19-11(14(15,16)17)10-4-2-7-18-8-10/h2,4,7-8,11H,3,5-6,9H2,1H3,(H,19,20)
• InChIKey: WIVDHISCZDEKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7966199
• LogD (pH = 7.4): 1.8501441
• Log P: 1.8577863
• Molar Refractivity: 69.9657 cm^3
• Polarizability: 26.542036 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -1.04
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6