N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase ID: 690758
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c(NC(=O)N2CCC3(C=Cc4c3cccc4)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-21(24-20-23-19(25-26-20)17-7-2-1-3-8-17)27-14-12-22(13-15-27)11-10-16-6-4-5-9-18(16)22/h1-11H,12-15H2,(H2,23,24,25,26,28)
• InChIKey: JXXMNTULTHCATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC Traditional name: N-(5-phenyl-1H-1,2,4-triazol-3-yl)spiro[indene-1,4'-piperidine]-1'-carboxamide
• Synonyms: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.156949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.986761
• LogD (pH = 7.4): 3.9195068
• Log P: 3.9876935
• Molar Refractivity: 122.9165 cm^3
• Polarizability: 41.563263 Å^3
• Polar Surface Area: 73.91 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: 4.13
• LOG S: -5.43
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2