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3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propan-1-one

ChemBase ID: 323059
Molecular Formular: C20H26N6O2
Molecular Mass: 382.45944
Monoisotopic Mass: 382.2117241
SMILES and InChIs

SMILES:
c1(n(nnn1)CCC(=O)N1CC=C(CC1)c1ccccc1)CN1CCOCC1
Canonical SMILES:
O=C(N1CCC(=CC1)c1ccccc1)CCn1nnnc1CN1CCOCC1
InChI:
InChI=1S/C20H26N6O2/c27-20(25-9-6-18(7-10-25)17-4-2-1-3-5-17)8-11-26-19(21-22-23-26)16-24-12-14-28-15-13-24/h1-6H,7-16H2
InChIKey:
BZWJVGYEYIHTMU-UHFFFAOYSA-N

Cite this record

CBID:323059 http://www.chembase.cn/molecule-323059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propan-1-one
IUPAC Traditional name
3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
Synonyms
4-({1-[3-oxo-3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propyl]-1H-tetrazol-5-yl}methyl)morpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.6127877  LogD (pH = 7.4) 0.6637407 
Log P 0.66443056  Molar Refractivity 120.36 cm3
Polarizability 40.737526 Å3 Polar Surface Area 76.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.99  LOG S -1.4 
Polar Surface Area 76.38 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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