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1-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

ChemBase ID: 470110
Molecular Formular: C18H20N4O2
Molecular Mass: 324.377
Monoisotopic Mass: 324.1586259
SMILES and InChIs

SMILES:
C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc2c([nH]cc2)cc1
Canonical SMILES:
OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)cc[nH]2)n1cccn1
InChI:
InChI=1S/C18H20N4O2/c23-17(24)18(22-9-1-7-20-22)5-10-21(11-6-18)13-14-2-3-16-15(12-14)4-8-19-16/h1-4,7-9,12,19H,5-6,10-11,13H2,(H,23,24)
InChIKey:
TWELGQFVODUWKL-UHFFFAOYSA-N

Cite this record

CBID:470110 http://www.chembase.cn/molecule-470110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(1H-indol-5-ylmethyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
Synonyms
1-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.4760616  H Acceptors
H Donor LogD (pH = 5.5) -0.77627426 
LogD (pH = 7.4) -0.779605  Log P -0.77413064 
Molar Refractivity 102.236 cm3 Polarizability 36.125847 Å3
Polar Surface Area 74.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.83  LOG S -5.2 
Polar Surface Area 74.15 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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