2-(4-acetyl-1,4-diazepan-1-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 675771
• Molecular Formular: C16H19F3N2O4
• Molecular Mass: 360.3282696
• Monoisotopic Mass: 360.12969176
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(OC(F)(F)F)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1ccccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H19F3N2O4/c1-11(22)20-7-4-8-21(10-9-20)14(15(23)24)12-5-2-3-6-13(12)25-16(17,18)19/h2-3,5-6,14H,4,7-10H2,1H3,(H,23,24)
• InChIKey: YOIPUPNCZWKQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-1,4-diazepan-1-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: (4-acetyl-1,4-diazepan-1-yl)[2-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: (4-acetyl-1,4-diazepan-1-yl)[2-(trifluoromethoxy)phenyl]acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.46
• LOG S: -6.0
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.41327658
• LogD (pH = 7.4): -0.78305143
• Log P: -0.40548244
• Molar Refractivity: 78.6876 cm^3
• Polarizability: 31.3877 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.4346586
• H Acceptors: 5
• H Donor: 1