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1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
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ChemBase ID:
370592
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Molecular Formular:
C18H21N5O
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Molecular Mass:
323.39224
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Monoisotopic Mass:
323.17461032
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SMILES and InChIs
SMILES:
c1(n2c(nc1C)cccc2)CC(=O)N1CC(c2ncc[nH]2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c(C)nc2n1cccc2
InChI:
InChI=1S/C18H21N5O/c1-13-15(23-10-3-2-6-16(23)21-13)11-17(24)22-9-4-5-14(12-22)18-19-7-8-20-18/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,19,20)
InChIKey:
MIYXKNNLVCTGBK-UHFFFAOYSA-N
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Cite this record
CBID:370592 http://www.chembase.cn/molecule-370592.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
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IUPAC Traditional name
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1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
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Synonyms
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3-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-methylimidazo[1,2-a]pyridine
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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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12.868152
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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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LogD (pH = 5.5)
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-0.957254
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LogD (pH = 7.4)
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0.45076233
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Log P
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0.5192829
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Molar Refractivity
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92.3663 cm3
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Polarizability
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34.82973 Å3
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Polar Surface Area
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66.29 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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3
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H Donor
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1
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Log P
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0.98
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LOG S
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-2.4
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Polar Surface Area
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66.29 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