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3-[1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]benzoic acid
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ChemBase ID:
321684
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Molecular Formular:
C22H23N3O3
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Molecular Mass:
377.43632
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Monoisotopic Mass:
377.17394161
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SMILES and InChIs
SMILES:
c1(n2c(nc1C)cccc2)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1c(C)nc2n1cccc2
InChI:
InChI=1S/C22H23N3O3/c1-15-19(25-11-3-2-9-20(25)23-15)13-21(26)24-10-5-8-18(14-24)16-6-4-7-17(12-16)22(27)28/h2-4,6-7,9,11-12,18H,5,8,10,13-14H2,1H3,(H,27,28)
InChIKey:
PQZPHLFHJKHFJX-UHFFFAOYSA-N
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Cite this record
CBID:321684 http://www.chembase.cn/molecule-321684.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]benzoic acid
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IUPAC Traditional name
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3-[1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-3-yl]benzoic acid
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Synonyms
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3-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-3-yl}benzoic acid
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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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4.037962
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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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0.39983147
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LogD (pH = 7.4)
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-0.6740041
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Log P
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0.4572682
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Molar Refractivity
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107.2934 cm3
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Polarizability
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40.3395 Å3
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Polar Surface Area
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74.91 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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3.27
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LOG S
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-4.74
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Polar Surface Area
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74.91 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