1-(4-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine

• ChemBase ID: 315105
• Molecular Formular: C16H19F5N2O2
• Molecular Mass: 366.326276
• Monoisotopic Mass: 366.13666896
• SMILES: C(C(CCN1CCN(C(=O)c2ccc(cc2)OC)CC1)(F)F)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C16H19F5N2O2/c1-25-13-4-2-12(3-5-13)14(24)23-10-8-22(9-11-23)7-6-15(17,18)16(19,20)21/h2-5H,6-11H2,1H3
• InChIKey: QWVPSONCPJLBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine
• Synonyms: 1-(4-methoxybenzoyl)-4-(3,3,4,4,4-pentafluorobutyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -4.37
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 82.013 cm^3
• Polarizability: 30.221506 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2263353
• LogD (pH = 7.4): 2.8675885
• Log P: 2.8867285