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[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
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ChemBase ID:
340600
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Molecular Formular:
C14H20N2O3S
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Molecular Mass:
296.3852
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Monoisotopic Mass:
296.11946351
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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
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Cite this record
CBID:340600 http://www.chembase.cn/molecule-340600.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
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IUPAC Traditional name
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[3-(prop-2-en-1-yl)-1-(pyridine-3-sulfonyl)piperidin-3-yl]methanol
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Synonyms
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[3-allyl-1-(3-pyridinylsulfonyl)-3-piperidinyl]methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.059095
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.7066594
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LogD (pH = 7.4)
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0.7066741
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Log P
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0.7066743
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Molar Refractivity
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77.8849 cm3
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Polarizability
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30.947632 Å3
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Polar Surface Area
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70.5 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.37
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LOG S
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-2.53
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Polar Surface Area
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70.5 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent