1'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 716357
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1cccc(c1)n1cccn1)cccc2
• InChI: InChI=1S/C22H22N4O/c27-21-22(19-7-1-2-8-20(19)24-21)9-13-25(14-10-22)16-17-5-3-6-18(15-17)26-12-4-11-23-26/h1-8,11-12,15H,9-10,13-14,16H2,(H,24,27)
• InChIKey: PVSAKVROMZPEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.039710265
• LogD (pH = 7.4): 1.6476648
• Log P: 3.224446
• Molar Refractivity: 108.1596 cm^3
• Polarizability: 41.16933 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3