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1-(3-methylbut-2-en-1-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

ChemBase ID: 320582
Molecular Formular: C16H25N3
Molecular Mass: 259.3898
Monoisotopic Mass: 259.20484782
SMILES and InChIs

SMILES:
N1(Cc2ccncc2)CCN(CC=C(C)C)CCC1
Canonical SMILES:
CC(=CCN1CCCN(CC1)Cc1ccncc1)C
InChI:
InChI=1S/C16H25N3/c1-15(2)6-11-18-9-3-10-19(13-12-18)14-16-4-7-17-8-5-16/h4-8H,3,9-14H2,1-2H3
InChIKey:
NJLQAJGSBUVNLU-UHFFFAOYSA-N

Cite this record

CBID:320582 http://www.chembase.cn/molecule-320582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylbut-2-en-1-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
IUPAC Traditional name
1-(3-methylbut-2-en-1-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
Synonyms
1-(3-methyl-2-buten-1-yl)-4-(4-pyridinylmethyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11026779 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) -1.4241643  LogD (pH = 7.4) 0.19945584 
Log P 1.9652956  Molar Refractivity 82.4775 cm3
Polarizability 31.813997 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.0  LOG S -0.49 
Polar Surface Area 19.37 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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