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2-{1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

ChemBase ID: 323359
Molecular Formular: C17H21N5O
Molecular Mass: 311.38154
Monoisotopic Mass: 311.17461032
SMILES and InChIs

SMILES:
c1(nnn(c1)CC1CCN(C(=O)C2CC2)CC1)c1ncccc1
Canonical SMILES:
O=C(N1CCC(CC1)Cn1nnc(c1)c1ccccn1)C1CC1
InChI:
InChI=1S/C17H21N5O/c23-17(14-4-5-14)21-9-6-13(7-10-21)11-22-12-16(19-20-22)15-3-1-2-8-18-15/h1-3,8,12-14H,4-7,9-11H2
InChIKey:
SCPMNMXGRKPTSO-UHFFFAOYSA-N

Cite this record

CBID:323359 http://www.chembase.cn/molecule-323359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
IUPAC Traditional name
2-{1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
Synonyms
2-(1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11424492 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.7155739  LogD (pH = 7.4) 1.7155809 
Log P 1.715581  Molar Refractivity 97.4932 cm3
Polarizability 34.4087 Å3 Polar Surface Area 63.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.08  LOG S -2.85 
Polar Surface Area 63.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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