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

• ChemBase ID: 330716
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1c(n3ncnc3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(15-5-1-4-8-18(15)26-14-22-13-23-26)25-11-9-21(10-12-25)16-6-2-3-7-17(16)24-20(21)28/h1-8,13-14H,9-12H2,(H,24,28)
• InChIKey: JBULKDHMBUOPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.92

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.236344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8944256
• LogD (pH = 7.4): 1.8945203
• Log P: 1.8945221
• Molar Refractivity: 107.6628 cm^3
• Polarizability: 39.74019 Å^3
• Polar Surface Area: 80.12 Å^2