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6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile

ChemBase ID: 340846
Molecular Formular: C20H20N6
Molecular Mass: 344.413
Monoisotopic Mass: 344.17494467
SMILES and InChIs

SMILES:
n1(c(ncc1)C1CCN(c2nc(C#N)ccc2)CC1)Cc1ncccc1
Canonical SMILES:
N#Cc1cccc(n1)N1CCC(CC1)c1nccn1Cc1ccccn1
InChI:
InChI=1S/C20H20N6/c21-14-17-5-3-6-19(24-17)25-11-7-16(8-12-25)20-23-10-13-26(20)15-18-4-1-2-9-22-18/h1-6,9-10,13,16H,7-8,11-12,15H2
InChIKey:
TZDOZZHNKPWTOJ-UHFFFAOYSA-N

Cite this record

CBID:340846 http://www.chembase.cn/molecule-340846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
IUPAC Traditional name
6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
Synonyms
6-{4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinecarbonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13936822 external link Add to cart
Data Source Data ID Price
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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) 1.743008  LogD (pH = 7.4) 2.6593864 
Log P 2.7862668  Molar Refractivity 100.0147 cm3
Polarizability 37.672264 Å3 Polar Surface Area 70.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.08  LOG S -1.6 
Polar Surface Area 70.63 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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