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1-(6-chloro-2H-chromene-3-carbonyl)-4-(pyridin-3-yl)piperazine

ChemBase ID: 420153
Molecular Formular: C19H18ClN3O2
Molecular Mass: 355.81812
Monoisotopic Mass: 355.10875451
SMILES and InChIs

SMILES:
C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1CCN(CC1)c1cnccc1
Canonical SMILES:
Clc1ccc2c(c1)C=C(CO2)C(=O)N1CCN(CC1)c1cccnc1
InChI:
InChI=1S/C19H18ClN3O2/c20-16-3-4-18-14(11-16)10-15(13-25-18)19(24)23-8-6-22(7-9-23)17-2-1-5-21-12-17/h1-5,10-12H,6-9,13H2
InChIKey:
PODOLOYYKMPJFW-UHFFFAOYSA-N

Cite this record

CBID:420153 http://www.chembase.cn/molecule-420153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloro-2H-chromene-3-carbonyl)-4-(pyridin-3-yl)piperazine
IUPAC Traditional name
1-(6-chloro-2H-chromene-3-carbonyl)-4-(pyridin-3-yl)piperazine
Synonyms
1-[(6-chloro-2H-chromen-3-yl)carbonyl]-4-(3-pyridinyl)piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.0890172  LogD (pH = 7.4) 2.3710759 
Log P 2.376793  Molar Refractivity 98.2057 cm3
Polarizability 37.023006 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.79  LOG S -4.18 
Polar Surface Area 45.67 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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