1-(3-fluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 467714
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C23H24FN3O/c24-21-8-4-7-19(15-21)23(28)27-13-11-18(12-14-27)22-20(16-25-26-22)10-9-17-5-2-1-3-6-17/h1-8,15-16,18H,9-14H2,(H,25,26)
• InChIKey: DEHOURXWNRKHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(3-fluorobenzoyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-fluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.367588
• LogD (pH = 7.4): 4.3677216
• Log P: 4.3677235
• Molar Refractivity: 109.9119 cm^3
• Polarizability: 40.81256 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -6.69
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5