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[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol

ChemBase ID: 340600
Molecular Formular: C14H20N2O3S
Molecular Mass: 296.3852
Monoisotopic Mass: 296.11946351
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1cnccc1
Canonical SMILES:
C=CCC1(CO)CCCN(C1)S(=O)(=O)c1cccnc1
InChI:
InChI=1S/C14H20N2O3S/c1-2-6-14(12-17)7-4-9-16(11-14)20(18,19)13-5-3-8-15-10-13/h2-3,5,8,10,17H,1,4,6-7,9,11-12H2
InChIKey:
PIUGEPYMZBVTLM-UHFFFAOYSA-N

Cite this record

CBID:340600 http://www.chembase.cn/molecule-340600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
IUPAC Traditional name
[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
Synonyms
[3-allyl-1-(3-pyridinylsulfonyl)-3-piperidinyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13900288 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.059095  H Acceptors
H Donor LogD (pH = 5.5) 0.7066594 
LogD (pH = 7.4) 0.7066741  Log P 0.7066743 
Molar Refractivity 77.8849 cm3 Polarizability 30.947632 Å3
Polar Surface Area 70.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.37  LOG S -2.53 
Polar Surface Area 70.5 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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