3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

• ChemBase ID: 842264
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C23H24FN3O/c24-22-10-8-17(9-11-22)6-7-18-3-2-12-27(16-18)23(28)20-5-1-4-19(13-20)21-14-25-26-15-21/h1,4-5,8-11,13-15,18H,2-3,6-7,12,16H2,(H,25,26)
• InChIKey: NYGXMGCOZRRDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6035466
• LogD (pH = 7.4): 4.6036286
• Log P: 4.6036296
• Molar Refractivity: 109.8804 cm^3
• Polarizability: 42.248024 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: 4.02
• LOG S: -5.38
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5