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3-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid

ChemBase ID: 420128
Molecular Formular: C20H27N3O3
Molecular Mass: 357.44668
Monoisotopic Mass: 357.20524174
SMILES and InChIs

SMILES:
C1(C(=O)O)(CN(Cc2ccc(cc2)OCCn2cncc2)CCC1)CC
Canonical SMILES:
CCC1(CCCN(C1)Cc1ccc(cc1)OCCn1ccnc1)C(=O)O
InChI:
InChI=1S/C20H27N3O3/c1-2-20(19(24)25)8-3-10-23(15-20)14-17-4-6-18(7-5-17)26-13-12-22-11-9-21-16-22/h4-7,9,11,16H,2-3,8,10,12-15H2,1H3,(H,24,25)
InChIKey:
VAQGLPWVXBQPOB-UHFFFAOYSA-N

Cite this record

CBID:420128 http://www.chembase.cn/molecule-420128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid
IUPAC Traditional name
3-ethyl-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid
Synonyms
3-ethyl-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}piperidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.4320686  H Acceptors
H Donor LogD (pH = 5.5) -0.3612348 
LogD (pH = 7.4) 0.14334942  Log P 0.18616575 
Molar Refractivity 100.3343 cm3 Polarizability 38.896954 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.4  LOG S -5.93 
Polar Surface Area 67.59 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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