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162104873 molecular structure
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2-methyl-N-[(3S)-piperidin-3-yl]propanamide hydrochloride

ChemBase ID: 91347
Molecular Formular: C9H19ClN2O
Molecular Mass: 206.71296
Monoisotopic Mass: 206.11859092
SMILES and InChIs

SMILES:
N1CCC[C@@H](C1)NC(=O)C(C)C.Cl
Canonical SMILES:
O=C(C(C)C)N[C@H]1CCCNC1.Cl
InChI:
InChI=1S/C9H18N2O.ClH/c1-7(2)9(12)11-8-4-3-5-10-6-8;/h7-8,10H,3-6H2,1-2H3,(H,11,12);1H/t8-;/m0./s1
InChIKey:
RJOLJKMVPUGMOJ-QRPNPIFTSA-N

Cite this record

CBID:91347 http://www.chembase.cn/molecule-91347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-[(3S)-piperidin-3-yl]propanamide hydrochloride
IUPAC Traditional name
2-methyl-N-[(3S)-piperidin-3-yl]propanamide hydrochloride
Synonyms
2-Methyl-N-[(3S)-(piperidin-3-yl)]propanamide hydrochloride
(3S)-3-Isobutyramidopiperidine hydrochloride
(3S)-3-(Isobutanoylamino)piperidine
N-[(3S)-(Piperidin-3-yl)]isobutanamide hydrochloride
PubChem SID
162104873
PubChem CID
53256894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 53256894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.111734  H Acceptors
H Donor LogD (pH = 5.5) -2.6376808 
LogD (pH = 7.4) -1.5578778  Log P 0.538071 
Molar Refractivity 48.4996 cm3 Polarizability 19.311396 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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