1'-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 370210
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1(c2ncc(C(=O)N3CCC4(c5c(CC4O)cccc5)CC3)cc2)cnnc1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1ccc(nc1)n1cnnc1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-18-11-15-3-1-2-4-17(15)21(18)7-9-25(10-8-21)20(28)16-5-6-19(22-12-16)26-13-23-24-14-26/h1-6,12-14,18,27H,7-11H2
• InChIKey: YEYLJTQDEZNPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84044755
• LogD (pH = 7.4): 0.8408517
• Log P: 0.8408569
• Molar Refractivity: 117.2662 cm^3
• Polarizability: 39.380085 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -3.48
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2