4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 484231
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccnc(c1)C)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-12-11-13(4-6-19-12)20-7-2-8-21(10-9-20)14(22)3-5-15(16,17)18/h4,6,11H,2-3,5,7-10H2,1H3
• InChIKey: MNUXMCQGUDQEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.016290458
• LogD (pH = 7.4): 0.2112378
• Log P: 1.4642271
• Molar Refractivity: 78.1191 cm^3
• Polarizability: 28.68965 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.03
• LOG S: -3.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4