1'-[4-(1H-pyrazol-3-yl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 523009
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20N4O2/c27-20(16-7-5-15(6-8-16)18-9-12-23-25-18)26-13-10-22(11-14-26)17-3-1-2-4-19(17)24-21(22)28/h1-9,12H,10-11,13-14H2,(H,23,25)(H,24,28)
• InChIKey: XVFOFUVPCSAKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.223509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8323343
• LogD (pH = 7.4): 2.8324804
• Log P: 2.8324828
• Molar Refractivity: 108.5786 cm^3
• Polarizability: 41.296116 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: 1.96
• LOG S: -3.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2