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3-(5-chloro-2-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

ChemBase ID: 866050
Molecular Formular: C18H22ClN3O2
Molecular Mass: 347.83918
Monoisotopic Mass: 347.14005464
SMILES and InChIs

SMILES:
c1(C(=O)C2CN(Cc3[nH]nc(c3)C)CCC2)c(ccc(c1)Cl)OC
Canonical SMILES:
COc1ccc(cc1C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C)Cl
InChI:
InChI=1S/C18H22ClN3O2/c1-12-8-15(21-20-12)11-22-7-3-4-13(10-22)18(23)16-9-14(19)5-6-17(16)24-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKey:
FLPYRMORLSMIQV-UHFFFAOYSA-N

Cite this record

CBID:866050 http://www.chembase.cn/molecule-866050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-chloro-2-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
IUPAC Traditional name
3-(5-chloro-2-methoxybenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
Synonyms
(5-chloro-2-methoxyphenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66785982 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.58558  H Acceptors
H Donor LogD (pH = 5.5) 1.3514134 
LogD (pH = 7.4) 2.59608  Log P 2.6998284 
Molar Refractivity 96.0701 cm3 Polarizability 36.619213 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.48  LOG S -3.63 
Polar Surface Area 58.22 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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