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1-(1-{6-[(2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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ChemBase ID:
460081
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Molecular Formular:
C21H33N3O2
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Molecular Mass:
359.50562
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Monoisotopic Mass:
359.25727731
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(NCC(C)(C)C)cc2)CC(C(=O)CC(C)C)CCC1
Canonical SMILES:
CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCC(C)(C)C)C
InChI:
InChI=1S/C21H33N3O2/c1-15(2)11-18(25)17-7-6-10-24(13-17)20(26)16-8-9-19(22-12-16)23-14-21(3,4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3,(H,22,23)
InChIKey:
ACEYRNIFGLSDQS-UHFFFAOYSA-N
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Cite this record
CBID:460081 http://www.chembase.cn/molecule-460081.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1-{6-[(2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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IUPAC Traditional name
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1-(1-{6-[(2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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Synonyms
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1-[1-({6-[(2,2-dimethylpropyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one
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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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19.919167
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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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3.6066308
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LogD (pH = 7.4)
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3.7319944
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Log P
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3.7338727
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Molar Refractivity
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106.978 cm3
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Polarizability
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40.368267 Å3
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.38
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LOG S
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-4.71
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent