N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 507335
• Molecular Formular: C24H25FN4O3
• Molecular Mass: 436.4787032
• Monoisotopic Mass: 436.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(F)cccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1F)CCOc1ccccc1
• InChI: InChI=1S/C24H25FN4O3/c25-21-9-5-4-8-20(21)24(31)28-15-11-18(12-16-28)29-22(10-14-26-29)27-23(30)13-17-32-19-6-2-1-3-7-19/h1-10,14,18H,11-13,15-17H2,(H,27,30)
• InChIKey: OEJSSNGYUJCDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.732526
• LogD (pH = 7.4): 2.732599
• Log P: 2.7326005
• Molar Refractivity: 130.3484 cm^3
• Polarizability: 44.729145 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -6.86