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N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine

ChemBase ID: 510087
Molecular Formular: C19H27FN4
Molecular Mass: 330.4428832
Monoisotopic Mass: 330.2219751
SMILES and InChIs

SMILES:
c1(c(nn(c1)CC)C)CNC1CN(Cc2c(F)cccc2)CCC1
Canonical SMILES:
CCn1nc(c(c1)CNC1CCCN(C1)Cc1ccccc1F)C
InChI:
InChI=1S/C19H27FN4/c1-3-24-13-17(15(2)22-24)11-21-18-8-6-10-23(14-18)12-16-7-4-5-9-19(16)20/h4-5,7,9,13,18,21H,3,6,8,10-12,14H2,1-2H3
InChIKey:
JEOJHFUCDXZOJC-UHFFFAOYSA-N

Cite this record

CBID:510087 http://www.chembase.cn/molecule-510087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
IUPAC Traditional name
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
Synonyms
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-3-piperidinamine

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) -0.5336591  LogD (pH = 7.4) 1.165238 
Log P 2.799017  Molar Refractivity 107.6088 cm3
Polarizability 36.95137 Å3 Polar Surface Area 33.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -3.24 
Polar Surface Area 33.09 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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