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N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-3-enamide

ChemBase ID: 370212
Molecular Formular: C20H29FN2O2
Molecular Mass: 348.4548632
Monoisotopic Mass: 348.2213064
SMILES and InChIs

SMILES:
C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CC=C
Canonical SMILES:
COCCN(C(=O)CC=C)CC1CCN(CC1)Cc1ccccc1F
InChI:
InChI=1S/C20H29FN2O2/c1-3-6-20(24)23(13-14-25-2)15-17-9-11-22(12-10-17)16-18-7-4-5-8-19(18)21/h3-5,7-8,17H,1,6,9-16H2,2H3
InChIKey:
ZXAPWFOATUIWDV-UHFFFAOYSA-N

Cite this record

CBID:370212 http://www.chembase.cn/molecule-370212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-3-enamide
IUPAC Traditional name
N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-3-enamide
Synonyms
N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-butenamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18237246 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) 0.07603086  LogD (pH = 7.4) 1.8426156 
Log P 2.5657868  Molar Refractivity 99.6729 cm3
Polarizability 38.214844 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -2.01 
Polar Surface Area 32.78 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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