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1-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane

ChemBase ID: 470759
Molecular Formular: C19H20F3N3O
Molecular Mass: 363.3768096
Monoisotopic Mass: 363.15584694
SMILES and InChIs

SMILES:
C(=O)(N1CCN(Cc2cnccc2)CCC1)c1ccc(C(F)(F)F)cc1
Canonical SMILES:
O=C(c1ccc(cc1)C(F)(F)F)N1CCCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C19H20F3N3O/c20-19(21,22)17-6-4-16(5-7-17)18(26)25-10-2-9-24(11-12-25)14-15-3-1-8-23-13-15/h1,3-8,13H,2,9-12,14H2
InChIKey:
REDLAQYCUQGWAH-UHFFFAOYSA-N

Cite this record

CBID:470759 http://www.chembase.cn/molecule-470759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane
IUPAC Traditional name
1-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane
Synonyms
1-(3-pyridinylmethyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.77595633  LogD (pH = 7.4) 2.314363 
Log P 2.5629668  Molar Refractivity 94.2747 cm3
Polarizability 34.719208 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.69  LOG S -1.99 
Polar Surface Area 36.44 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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