N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 558266
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC(C)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-21(2,3)14-19(27)25-11-8-17(9-12-25)26-18(7-10-23-26)24-20(28)15-5-4-6-16(22)13-15/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: SBETXSXXOYQXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.710784
• LogD (pH = 7.4): 2.710853
• Log P: 2.7108548
• Molar Refractivity: 117.9385 cm^3
• Polarizability: 40.16596 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -6.12
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5