1'-[3-(1H-pyrazol-1-yl)benzoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 384608
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc(n3nccc3)ccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1cccc(c1)n1cccn1)cccc2
• InChI: InChI=1S/C22H20N4O2/c27-20(16-6-3-7-17(14-16)26-13-5-11-23-26)25-12-4-10-22(15-25)18-8-1-2-9-19(18)24-21(22)28/h1-3,5-9,11,13-14H,4,10,12,15H2,(H,24,28)
• InChIKey: PKKXLYGFZHPWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.736892
• LogD (pH = 7.4): 2.7369478
• Log P: 2.7369492
• Molar Refractivity: 108.3347 cm^3
• Polarizability: 40.61481 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2