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

• ChemBase ID: 524034
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cc(n3cnnc3)ccc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cccc(c1)n1cnnc1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-20-13-16-4-1-2-7-19(16)22(20)8-10-25(11-9-22)21(28)17-5-3-6-18(12-17)26-14-23-24-15-26/h1-7,12,14-15,20,27H,8-11,13H2
• InChIKey: VGLZGAXEJMUDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.463936
• LogD (pH = 7.4): 1.4640701
• Log P: 1.4640719
• Molar Refractivity: 119.1096 cm^3
• Polarizability: 40.929893 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.16
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2