1-(3-phenyl-1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 466465
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H21N5O2/c28-20(16-14-23-26-19(16)15-6-2-1-3-7-15)27-12-10-22(11-13-27)21(29)24-17-8-4-5-9-18(17)25-22/h1-9,14,25H,10-13H2,(H,23,26)(H,24,29)
• InChIKey: ZEDWQONHMRQCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0583162
• LogD (pH = 7.4): 2.0581763
• Log P: 2.058345
• Molar Refractivity: 113.4399 cm^3
• Polarizability: 42.44593 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -3.35
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2