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

• ChemBase ID: 409475
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H29FN4O2/c1-26(2,3)20-9-7-18(8-10-20)25(33)30-15-12-22(13-16-30)31-23(11-14-28-31)29-24(32)19-5-4-6-21(27)17-19/h4-11,14,17,22H,12-13,15-16H2,1-3H3,(H,29,32)
• InChIKey: HJIACRFVJIOLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(4-tert-butylbenzoyl)-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): 4.3778443
• LogD (pH = 7.4): 4.377913
• Log P: 4.377915
• Molar Refractivity: 139.0233 cm^3
• Polarizability: 47.59926 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: 3.64
• LOG S: -7.88
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5