1-[3-(1H-pyrazol-1-yl)benzoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 673102
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21N5O2/c28-20(16-5-3-6-17(15-16)27-12-4-11-23-27)26-13-9-22(10-14-26)21(29)24-18-7-1-2-8-19(18)25-22/h1-8,11-12,15,25H,9-10,13-14H2,(H,24,29)
• InChIKey: DUEWNNZYSXIXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8067976
• LogD (pH = 7.4): 1.8069015
• Log P: 1.8069038
• Molar Refractivity: 113.35 cm^3
• Polarizability: 41.76034 Å^3
• Polar Surface Area: 79.26 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: 1.32
• LOG S: -3.15
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2