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3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
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ChemBase ID:
460174
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Molecular Formular:
C19H24N4O3
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Molecular Mass:
356.41886
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Monoisotopic Mass:
356.18484065
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
Canonical SMILES:
O=C(c1cc2CCCc2[nH]c1=O)N1CCC(CC1)C(c1nccn1C)O
InChI:
InChI=1S/C19H24N4O3/c1-22-10-7-20-17(22)16(24)12-5-8-23(9-6-12)19(26)14-11-13-3-2-4-15(13)21-18(14)25/h7,10-12,16,24H,2-6,8-9H2,1H3,(H,21,25)
InChIKey:
RMHFKXRTEVSNMZ-UHFFFAOYSA-N
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Cite this record
CBID:460174 http://www.chembase.cn/molecule-460174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
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IUPAC Traditional name
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3-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
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Synonyms
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3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-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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10.961493
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.72068554
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LogD (pH = 7.4)
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-0.36592746
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Log P
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-0.35779276
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Molar Refractivity
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98.6368 cm3
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Polarizability
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36.926273 Å3
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Polar Surface Area
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87.46 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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-0.64
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LOG S
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-2.56
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Polar Surface Area
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91.22 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent