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1-[1-(6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
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ChemBase ID:
323428
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Molecular Formular:
C20H32N4O2
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Molecular Mass:
360.49368
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Monoisotopic Mass:
360.25252628
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(NCCN(C)C)cc2)CC(C(=O)CC(C)C)CCC1
Canonical SMILES:
CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCN(C)C)C
InChI:
InChI=1S/C20H32N4O2/c1-15(2)12-18(25)17-6-5-10-24(14-17)20(26)16-7-8-19(22-13-16)21-9-11-23(3)4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3,(H,21,22)
InChIKey:
PYZDMDNYIHBZOB-UHFFFAOYSA-N
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Cite this record
CBID:323428 http://www.chembase.cn/molecule-323428.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(6-{[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
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Synonyms
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1-{1-[(6-{[2-(dimethylamino)ethyl]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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19.919176
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.94637555
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LogD (pH = 7.4)
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0.75252026
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Log P
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2.1302133
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Molar Refractivity
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106.8548 cm3
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Polarizability
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40.054806 Å3
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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8
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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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1.46
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LOG S
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-3.08
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent