2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase ID: 530792
• Molecular Formular: C22H33FN4O2
• Molecular Mass: 404.5214232
• Monoisotopic Mass: 404.25875454
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(c2ccc(cc2)F)CC1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H33FN4O2/c1-22(2,3)15-27-13-10-24-21(29)19(27)14-20(28)25-17-8-11-26(12-9-17)18-6-4-16(23)5-7-18/h4-7,17,19H,8-15H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: XQFZAIGOZIDYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• Synonyms: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[1-(4-fluorophenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19140075
• LogD (pH = 7.4): 1.7342036
• Log P: 1.9399793
• Molar Refractivity: 112.3791 cm^3
• Polarizability: 43.090622 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -2.77
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6