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(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide

ChemBase ID: 322898
Molecular Formular: C21H28N4O
Molecular Mass: 352.47322
Monoisotopic Mass: 352.22631154
SMILES and InChIs

SMILES:
n1n(cc(/C=C/C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c1)C
Canonical SMILES:
O=C(N(C1CCCN(C1)CCc1ccccc1)C)/C=C/c1cnn(c1)C
InChI:
InChI=1S/C21H28N4O/c1-23-16-19(15-22-23)10-11-21(26)24(2)20-9-6-13-25(17-20)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15-16,20H,6,9,12-14,17H2,1-2H3/b11-10+
InChIKey:
WZGADGYMYPJTNS-ZHACJKMWSA-N

Cite this record

CBID:322898 http://www.chembase.cn/molecule-322898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide
IUPAC Traditional name
(2E)-N-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide
Synonyms
(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acrylamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11355429 external link Add to cart
Data Source Data ID Price
ChemBridge
11355429 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.33089215  LogD (pH = 7.4) 1.3714509 
Log P 2.7016993  Molar Refractivity 118.1768 cm3
Polarizability 40.51897 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.92  LOG S -3.93 
Polar Surface Area 41.37 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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