2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 532091
• Molecular Formular: C17H18F3N3O
• Molecular Mass: 337.3395296
• Monoisotopic Mass: 337.14019687
• SMILES: C(=O)(C(F)(F)F)N1CCN(Cc2c3c(nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)16(24)23-9-3-8-22(10-11-23)12-13-4-1-6-15-14(13)5-2-7-21-15/h1-2,4-7H,3,8-12H2
• InChIKey: NTRKYZHZMFIRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(quinolin-5-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 5-{[4-(trifluoroacetyl)-1,4-diazepan-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41071072
• LogD (pH = 7.4): 2.02063
• Log P: 2.3385994
• Molar Refractivity: 84.7189 cm^3
• Polarizability: 32.82461 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3