3-[2-(4-fluorophenyl)ethyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 641793
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H26FN3O/c1-14(2)18-12-19(23-22-18)20(25)24-11-3-4-16(13-24)6-5-15-7-9-17(21)10-8-15/h7-10,12,14,16H,3-6,11,13H2,1-2H3,(H,22,23)
• InChIKey: BZZJSQHSAISNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidine
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2511716
• LogD (pH = 7.4): 4.2492857
• Log P: 4.251298
• Molar Refractivity: 98.4146 cm^3
• Polarizability: 36.758896 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: 3.2
• LOG S: -4.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5