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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 and InChIs

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

Cite this record

CBID:370210 http://www.chembase.cn/molecule-370210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.484296  H Acceptors
H Donor LogD (pH = 5.5) 0.84044755 
LogD (pH = 7.4) 0.8408517  Log P 0.8408569 
Molar Refractivity 117.2662 cm3 Polarizability 39.380085 Å3
Polar Surface Area 84.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.27  LOG S -3.48 
Polar Surface Area 84.14 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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