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2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpyridine-4-carboxamide

ChemBase ID: 340586
Molecular Formular: C22H29N5O
Molecular Mass: 379.49856
Monoisotopic Mass: 379.23721057
SMILES and InChIs

SMILES:
c1(n(ccn1)CC1CCC1)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
Canonical SMILES:
O=C(c1ccnc(c1)N1CCCC(C1)c1nccn1CC1CCC1)NC1CC1
InChI:
InChI=1S/C22H29N5O/c28-22(25-19-6-7-19)17-8-9-23-20(13-17)26-11-2-5-18(15-26)21-24-10-12-27(21)14-16-3-1-4-16/h8-10,12-13,16,18-19H,1-7,11,14-15H2,(H,25,28)
InChIKey:
QVMXIQGXSSHYFK-UHFFFAOYSA-N

Cite this record

CBID:340586 http://www.chembase.cn/molecule-340586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpyridine-4-carboxamide
IUPAC Traditional name
2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-N-cyclopropylpyridine-4-carboxamide
Synonyms
2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-cyclopropylisonicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13898733 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)
Acid pKa 14.412203  H Acceptors
H Donor LogD (pH = 5.5) 1.889524 
LogD (pH = 7.4) 2.7646246  Log P 2.876982 
Molar Refractivity 110.3069 cm3 Polarizability 41.407852 Å3
Polar Surface Area 63.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.1  LOG S -3.19 
Polar Surface Area 63.05 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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