3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 588234
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: C1(CC(=O)N2CCN(c3ccc(cc3)F)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4O2/c1-14(2)24-8-7-21-19(26)17(24)13-18(25)23-11-9-22(10-12-23)16-5-3-15(20)4-6-16/h3-6,14,17H,7-13H2,1-2H3,(H,21,26)
• InChIKey: AHYUAIPXLJAXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Log P: 1.1350478
• Molar Refractivity: 98.8999 cm^3
• Polarizability: 37.58416 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.206441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3477949
• LogD (pH = 7.4): 0.9974516

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -2.22
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1