1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 430778
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(n[nH]c1)c1cc(F)ccc1)CCC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19FN4O2/c23-15-6-3-5-14(11-15)19-16(12-24-26-19)20(28)27-10-4-9-22(13-27)17-7-1-2-8-18(17)25-21(22)29/h1-3,5-8,11-12H,4,9-10,13H2,(H,24,26)(H,25,29)
• InChIKey: IFIJYCZUTCEDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.548603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1310658
• LogD (pH = 7.4): 3.130786
• Log P: 3.1310923
• Molar Refractivity: 108.641 cm^3
• Polarizability: 40.96099 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.99
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2