N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 357648
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(F)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C25H27FN4O2/c26-22-11-5-4-10-21(22)25(32)29-17-14-20(15-18-29)30-23(13-16-27-30)28-24(31)12-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,13,16,20H,6,9,12,14-15,17-18H2,(H,28,31)
• InChIKey: DZXQKHQYQLIHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7020864
• LogD (pH = 7.4): 3.70216
• Log P: 3.7021613
• Molar Refractivity: 133.6108 cm^3
• Polarizability: 45.86515 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -7.58
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7