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(3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one

ChemBase ID: 340553
Molecular Formular: C19H31N5O2
Molecular Mass: 361.48174
Monoisotopic Mass: 361.24777526
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)C/C=C/CC)CC1)CN1CCOCC1)C
Canonical SMILES:
CC/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
InChI:
InChI=1S/C19H31N5O2/c1-3-4-5-6-18(25)24-9-7-16(8-10-24)19-21-20-17(22(19)2)15-23-11-13-26-14-12-23/h4-5,16H,3,6-15H2,1-2H3/b5-4+
InChIKey:
JEAZKBQCZLHMIU-SNAWJCMRSA-N

Cite this record

CBID:340553 http://www.chembase.cn/molecule-340553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
IUPAC Traditional name
(3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
Synonyms
4-[(5-{1-[(3E)-hex-3-enoyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.35639927  LogD (pH = 7.4) 0.42206326 
Log P 0.42296803  Molar Refractivity 105.0546 cm3
Polarizability 39.223946 Å3 Polar Surface Area 63.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.46  LOG S -3.08 
Polar Surface Area 63.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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