1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase ID: 598127
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H23F3N2O/c1-4-13-10-21(7-8-22(13)11(2)3)15(23)9-12-5-6-14(18)17(20)16(12)19/h5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: HNGAWGBHOCNLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-2-(2,3,4-trifluorophenyl)ethanone
• Synonyms: 2-ethyl-1-isopropyl-4-[(2,3,4-trifluorophenyl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65033334
• LogD (pH = 7.4): 2.4236188
• Log P: 3.2391095
• Molar Refractivity: 83.7907 cm^3
• Polarizability: 31.666115 Å^3
• Polar Surface Area: 23.55 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: 3.24
• LOG S: -4.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4