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3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridazine

ChemBase ID: 341279
Molecular Formular: C18H21N3O2
Molecular Mass: 311.37824
Monoisotopic Mass: 311.16337693
SMILES and InChIs

SMILES:
N1(c2nnccc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
Canonical SMILES:
CC1(CCCN(C1)c1cccnn1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C18H21N3O2/c1-18(11-14-5-6-15-16(10-14)23-13-22-15)7-3-9-21(12-18)17-4-2-8-19-20-17/h2,4-6,8,10H,3,7,9,11-13H2,1H3
InChIKey:
DKOQOIDHAANWQY-UHFFFAOYSA-N

Cite this record

CBID:341279 http://www.chembase.cn/molecule-341279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridazine
IUPAC Traditional name
3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridazine
Synonyms
3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridazine

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) 3.2583392  LogD (pH = 7.4) 3.2730598 
Log P 3.2732508  Molar Refractivity 89.9811 cm3
Polarizability 33.824997 Å3 Polar Surface Area 47.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.29  LOG S -5.72 
Polar Surface Area 47.48 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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