1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase ID: 519421
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H24FN3O2/c1-2-28-16-20(14-26-28)24(30)27-12-6-9-19(15-27)23(29)18-10-11-21(22(25)13-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,16,19H,2,6,9,12,15H2,1H3
• InChIKey: MZHWFSDSAIPGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• Synonyms: {1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.218157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8290777
• LogD (pH = 7.4): 3.8290906
• Log P: 3.8290906
• Molar Refractivity: 125.9794 cm^3
• Polarizability: 44.14075 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -6.02
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4