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2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

ChemBase ID: 321087
Molecular Formular: C19H22ClN3O3
Molecular Mass: 375.84928
Monoisotopic Mass: 375.13496926
SMILES and InChIs

SMILES:
c1(C(N2CCN(Cc3ccncc3)CC2)C(=O)O)c(ccc(c1)Cl)OC
Canonical SMILES:
COc1ccc(cc1C(N1CCN(CC1)Cc1ccncc1)C(=O)O)Cl
InChI:
InChI=1S/C19H22ClN3O3/c1-26-17-3-2-15(20)12-16(17)18(19(24)25)23-10-8-22(9-11-23)13-14-4-6-21-7-5-14/h2-7,12,18H,8-11,13H2,1H3,(H,24,25)
InChIKey:
IFEIJURTHVXJGM-UHFFFAOYSA-N

Cite this record

CBID:321087 http://www.chembase.cn/molecule-321087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
IUPAC Traditional name
(5-chloro-2-methoxyphenyl)[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
Synonyms
(5-chloro-2-methoxyphenyl)[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.8968863  H Acceptors
H Donor LogD (pH = 5.5) -0.25807142 
LogD (pH = 7.4) -0.56107074  Log P -0.26651448 
Molar Refractivity 100.2044 cm3 Polarizability 39.133804 Å3
Polar Surface Area 65.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.75  LOG S -4.21 
Polar Surface Area 65.9 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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