3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase ID: 763271
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(N1CCNC(=O)C1c1ccc(cc1)F)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H30FN3O2/c1-20(2)12-14(13-21(3,4)24-20)11-17(26)25-10-9-23-19(27)18(25)15-5-7-16(22)8-6-15/h5-8,14,18,24H,9-13H2,1-4H3,(H,23,27)
• InChIKey: BTEICSVJMPWXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3269187
• LogD (pH = 7.4): -0.90394884
• Log P: 1.9058697
• Molar Refractivity: 102.7888 cm^3
• Polarizability: 40.09807 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.68
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3