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

• ChemBase ID: 777838
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-23-14-17(12-21-23)19(24)22-10-4-6-16(13-22)9-8-15-5-3-7-18(20)11-15/h3,5,7,11-12,14,16H,2,4,6,8-10,13H2,1H3
• InChIKey: MFRWJTPFCRLTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4368756
• LogD (pH = 7.4): 3.4368882
• Log P: 3.4368885
• Molar Refractivity: 104.7088 cm^3
• Polarizability: 34.920055 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.34
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4