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N-(pyridin-3-ylmethyl)piperidine-4-carboxamide dihydrochloride
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ChemBase ID:
255458
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Molecular Formular:
C12H19Cl2N3O
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Molecular Mass:
292.20476
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Monoisotopic Mass:
291.0905176
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SMILES and InChIs
SMILES:
C(=O)(NCc1cnccc1)C1CCNCC1.Cl.Cl
Canonical SMILES:
O=C(C1CCNCC1)NCc1cccnc1.Cl.Cl
InChI:
InChI=1S/C12H17N3O.2ClH/c16-12(11-3-6-13-7-4-11)15-9-10-2-1-5-14-8-10;;/h1-2,5,8,11,13H,3-4,6-7,9H2,(H,15,16);2*1H
InChIKey:
FYXYICXPADVKFI-UHFFFAOYSA-N
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Cite this record
CBID:255458 http://www.chembase.cn/molecule-255458.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(pyridin-3-ylmethyl)piperidine-4-carboxamide dihydrochloride
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IUPAC Traditional name
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N-(pyridin-3-ylmethyl)piperidine-4-carboxamide dihydrochloride
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Synonyms
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N-(pyridin-3-ylmethyl)piperidine-4-carboxamide dihydrochloride
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.365783
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-3.494744
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LogD (pH = 7.4)
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-2.838791
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Log P
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-0.19623369
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Molar Refractivity
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62.2499 cm3
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Polarizability
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24.321009 Å3
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Polar Surface Area
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54.02 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent