1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethan-1-one

• ChemBase ID: 725734
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: C(c1cc(OCC(=O)N2CCC(N(C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O2/c1-21(2)14-6-4-9-22(10-8-14)16(23)12-24-15-7-3-5-13(11-15)17(18,19)20/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3
• InChIKey: HHYXKAQLRJCVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
• Synonyms: N,N-dimethyl-1-{[3-(trifluoromethyl)phenoxy]acetyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58616
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0807875
• LogD (pH = 7.4): -0.008893774
• Log P: 2.3559847
• Molar Refractivity: 86.2908 cm^3
• Polarizability: 32.494045 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.05
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5