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3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine

ChemBase ID: 360163
Molecular Formular: C16H17Cl2N3
Molecular Mass: 322.23228
Monoisotopic Mass: 321.07995292
SMILES and InChIs

SMILES:
N1(Cc2c(Cl)cncc2Cl)C(c2ncccc2)CCCC1
Canonical SMILES:
Clc1cncc(c1CN1CCCCC1c1ccccn1)Cl
InChI:
InChI=1S/C16H17Cl2N3/c17-13-9-19-10-14(18)12(13)11-21-8-4-2-6-16(21)15-5-1-3-7-20-15/h1,3,5,7,9-10,16H,2,4,6,8,11H2
InChIKey:
KFXTZSPWKHBEBF-UHFFFAOYSA-N

Cite this record

CBID:360163 http://www.chembase.cn/molecule-360163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine
IUPAC Traditional name
3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine
Synonyms
3,5-dichloro-4-{[2-(2-pyridinyl)-1-piperidinyl]methyl}pyridine

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) 3.170516  LogD (pH = 7.4) 3.5479088 
Log P 3.5556545  Molar Refractivity 85.8742 cm3
Polarizability 33.74325 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.9  LOG S -1.72 
Polar Surface Area 29.02 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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