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1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
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ChemBase ID:
270069
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Molecular Formular:
C12H18N4O
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Molecular Mass:
234.29752
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Monoisotopic Mass:
234.14806122
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SMILES and InChIs
SMILES:
N1(c2c(CN)cccn2)CC(C(=O)N)CCC1
Canonical SMILES:
NCc1cccnc1N1CCCC(C1)C(=O)N
InChI:
InChI=1S/C12H18N4O/c13-7-9-3-1-5-15-12(9)16-6-2-4-10(8-16)11(14)17/h1,3,5,10H,2,4,6-8,13H2,(H2,14,17)
InChIKey:
NNLYTUZKLGZQDR-UHFFFAOYSA-N
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Cite this record
CBID:270069 http://www.chembase.cn/molecule-270069.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
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Synonyms
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1-[3-(aminomethyl)pyridin-2-yl]piperidine-3-carboxamide
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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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16.143103
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.857397
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LogD (pH = 7.4)
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-1.3415854
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Log P
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0.005918705
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Molar Refractivity
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67.1667 cm3
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Polarizability
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25.463707 Å3
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Polar Surface Area
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85.24 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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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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-0.618
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent