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4-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate

ChemBase ID: 323864
Molecular Formular: C21H23ClN2O4
Molecular Mass: 402.87132
Monoisotopic Mass: 402.13463491
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)c1cc[n+]([O-])cc1
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)C(=O)c1cc[n+](cc1)[O-])Cc1ccccc1Cl
InChI:
InChI=1S/C21H23ClN2O4/c1-2-28-20(26)21(15-17-5-3-4-6-18(17)22)9-13-23(14-10-21)19(25)16-7-11-24(27)12-8-16/h3-8,11-12H,2,9-10,13-15H2,1H3
InChIKey:
CSNIFOJJUTZHHH-UHFFFAOYSA-N

Cite this record

CBID:323864 http://www.chembase.cn/molecule-323864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
IUPAC Traditional name
4-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
Synonyms
ethyl 4-(2-chlorobenzyl)-1-(1-oxidoisonicotinoyl)-4-piperidinecarboxylate

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.1076488  LogD (pH = 7.4) 2.1076531 
Log P 2.1076531  Molar Refractivity 107.9866 cm3
Polarizability 40.840607 Å3 Polar Surface Area 73.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -4.41 
Polar Surface Area 73.55 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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