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({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

ChemBase ID: 321495
Molecular Formular: C22H33ClN4
Molecular Mass: 388.97722
Monoisotopic Mass: 388.23937476
SMILES and InChIs

SMILES:
n1(ncc(c1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C(C)C
Canonical SMILES:
CN(Cc1cnn(c1)C(C)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
InChI:
InChI=1S/C22H33ClN4/c1-18(2)27-17-21(13-24-27)15-25(3)14-20-5-4-11-26(16-20)12-10-19-6-8-22(23)9-7-19/h6-9,13,17-18,20H,4-5,10-12,14-16H2,1-3H3
InChIKey:
SCOTUYMYTMKCTA-UHFFFAOYSA-N

Cite this record

CBID:321495 http://www.chembase.cn/molecule-321495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
IUPAC Traditional name
({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(1-isopropylpyrazol-4-yl)methyl]methylamine
Synonyms
({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl]methylamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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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) -0.8417508  LogD (pH = 7.4) 1.762906 
Log P 4.262028  Molar Refractivity 127.0142 cm3
Polarizability 44.70079 Å3 Polar Surface Area 24.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.25  LOG S -4.22 
Polar Surface Area 24.3 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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