1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 706490
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1ncnn1CC)CCC2
• Canonical SMILES: CCn1ncnc1CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H21N5O/c1-2-22-15(18-12-19-22)10-21-9-5-8-17(11-21)13-6-3-4-7-14(13)20-16(17)23/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,23)
• InChIKey: HAXVEVKOQUTJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26605007
• LogD (pH = 7.4): 1.2411554
• Log P: 1.4658499
• Molar Refractivity: 101.797 cm^3
• Polarizability: 33.603855 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3